From 70a99e9a7aad9fa8a5d2b205789ab98705212484 Mon Sep 17 00:00:00 2001 From: my-name Date: Fri, 19 Apr 2024 12:12:06 +0200 Subject: [PATCH] Refine Debugging mode 1 --- cell2mol/c2m_driver.py | 8 +- cell2mol/cell_reconstruction.py | 32 +- cell2mol/charge_assignment.py | 51 +- cell2mol/classes.py | 113 +- cell2mol/connectivity.py | 79 +- cell2mol/coordination_sphere.py | 63 +- cell2mol/spin.py | 22 +- cell2mol/test/AFIBAU/Cell_AFIBAU.cell | Bin 2019203 -> 2018411 bytes cell2mol/test/AFIBAU/cell2mol.out | 7187 +---------------- cell2mol/test/AFUGIS/AFUGIS.cif | 323 - cell2mol/test/AFUGIS/AFUGIS.info | 384 - cell2mol/test/AFUGIS/Cell_AFUGIS.cell | Bin 2849438 -> 0 bytes cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell | Bin 697275 -> 0 bytes cell2mol/test/AFUGIS/cell2mol.out | 7169 ---------------- cell2mol/test/AFUGIS/cif2cell.err | 0 cell2mol/test/BACZUB/Cell_BACZUB.cell | Bin 1680248 -> 1680172 bytes cell2mol/test/BACZUB/cell2mol.out | 4499 ++--------- .../INOVAL/{dev_update => }/Cell_INOVAL.cell | Bin 3334011 -> 3335441 bytes .../{dev_update => }/Ref_Cell_INOVAL.cell | Bin 281619 -> 282375 bytes cell2mol/test/INOVAL/cell2mol.out | 461 ++ cell2mol/test/INOVAL/dev_update/INOVAL.cif | 304 - cell2mol/test/INOVAL/dev_update/INOVAL.info | 565 -- cell2mol/test/INOVAL/dev_update/cell2mol.out | 4678 ----------- cell2mol/test/INOVAL/dev_update/cif2cell.err | 0 .../test_data.cpython-39-pytest-6.2.4.pyc | Bin 42203 -> 0 bytes .../test_data.cpython-39-pytest-6.2.5.pyc | Bin 42214 -> 0 bytes .../test_pickle.cpython-39-pytest-6.2.4.pyc | Bin 4676 -> 0 bytes .../test_pickle.cpython-39-pytest-6.2.5.pyc | Bin 4688 -> 0 bytes 28 files changed, 1393 insertions(+), 24545 deletions(-) delete mode 100644 cell2mol/test/AFUGIS/AFUGIS.cif delete mode 100644 cell2mol/test/AFUGIS/AFUGIS.info delete mode 100644 cell2mol/test/AFUGIS/Cell_AFUGIS.cell delete mode 100644 cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell delete mode 100644 cell2mol/test/AFUGIS/cell2mol.out delete mode 100644 cell2mol/test/AFUGIS/cif2cell.err rename cell2mol/test/INOVAL/{dev_update => }/Cell_INOVAL.cell (93%) rename cell2mol/test/INOVAL/{dev_update => }/Ref_Cell_INOVAL.cell (80%) create mode 100644 cell2mol/test/INOVAL/cell2mol.out delete mode 100644 cell2mol/test/INOVAL/dev_update/INOVAL.cif delete mode 100644 cell2mol/test/INOVAL/dev_update/INOVAL.info delete mode 100644 cell2mol/test/INOVAL/dev_update/cell2mol.out delete mode 100644 cell2mol/test/INOVAL/dev_update/cif2cell.err delete mode 100644 cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.4.pyc delete mode 100644 cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.5.pyc delete mode 100644 cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.4.pyc delete mode 100644 cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.5.pyc diff --git a/cell2mol/c2m_driver.py b/cell2mol/c2m_driver.py index ba2f0b90f..9baee0dda 100644 --- a/cell2mol/c2m_driver.py +++ b/cell2mol/c2m_driver.py @@ -60,8 +60,10 @@ ################################ ### PREPARES THE CELL OBJECT ### ################################ - print(f"INITIATING cell object from input") - + version = "2.0" + print(f"cell2mol version {version}") + print(f"INITIATING cell object from info path: {infopath}") + print(f"Debug level: {debug}") # Reads reference molecules from info file, as well as labels and coordinates labels, pos, ref_labels, ref_fracs, cellvec, cellparam = readinfo(infopath) # Initiates cell @@ -69,7 +71,7 @@ # Loads the reference molecules and checks_missing_H # TODO : reconstruct the unit cell without using reference molecules # TODO : reconstruct the unit cell using (only reconstruction of) reference molecules and Space group - newcell.get_reference_molecules(ref_labels, ref_fracs, debug=2) + newcell.get_reference_molecules(ref_labels, ref_fracs, debug=debug) newcell.assess_errors() newcell.save(ref_cell_fname) ###################### diff --git a/cell2mol/cell_reconstruction.py b/cell2mol/cell_reconstruction.py index 3b5253e2b..a8a8d0973 100644 --- a/cell2mol/cell_reconstruction.py +++ b/cell2mol/cell_reconstruction.py @@ -204,15 +204,15 @@ def fragments_reconstruct(moleclist: list, fraglist: list, Hlist: list, refmolec # Reconstruct Hydrogens with remaining Fragments if len(remfrag) > 0 and len(Hlist) > 0: - print("FRAG_RECONSTRUCT.", len(fraglist), "molecules submitted to sequential with All") - for frag in fraglist: - print(frag.formula, frag.subtype, frag.labels) + print("FRAG_RECONSTRUCT.", len(fraglist), "fragments submitted to sequential with All") + if debug >= 2: + for frag in fraglist: + print("FRAG_RECONSTRUCT.", frag.formula, frag.subtype, frag.labels) + finalmols, remfrag = sequential(fraglist, refmoleclist, cellvec, factor, metal_factor, "All", debug) moleclist.extend(finalmols) print(f"{finalmols=}") print(f"{remfrag=}") - for i, g in enumerate(finalmols): - if debug == 1: writexyz("/Users/ycho/cell2mol/cell2mol/test/YOBCUO/", f"reorder_molec_{i}.xyz", g.labels, g.coord) if len(remfrag) > 0: Warning = True; print("FRAG_RECONSTRUCT. Remaining after Hydrogen reconstruction",remfrag) else: Warning = False; print("FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction") @@ -353,13 +353,13 @@ def sequential(fragmentlist: list, refmoleclist: list, cellvec: list, factor: fl for i in range(0, len(list2)): if i == Frag2_toallocate: sublist.append(list2[i]) elif i != Frag2_toallocate: keeplist2.append(list2[i]) - - print(f"sublist", len(sublist), [s.formula for s in sublist] ) - print("list1", len(list1), [s.formula for s in list1]) - print("list2", len(list2),[s.formula for s in list2]) - print(f"keeplist1", len(keeplist1), [s.formula for s in keeplist1]) - print(f"keeplist2", len(keeplist2), [s.formula for s in keeplist2]) - print("") + if debug >= 2: + print(f"sublist", len(sublist), [s.formula for s in sublist] ) + print("list1", len(list1), [s.formula for s in list1]) + print("list2", len(list2),[s.formula for s in list2]) + print(f"keeplist1", len(keeplist1), [s.formula for s in keeplist1]) + print(f"keeplist2", len(keeplist2), [s.formula for s in keeplist2]) + print("") ################# # This part evaluates that the fragments that are going to be combined, can form one of the reference molecules. The resulting number of atoms is used. ################# @@ -373,9 +373,6 @@ def sequential(fragmentlist: list, refmoleclist: list, cellvec: list, factor: fl # Here, the function "combine" is called. It will try cell translations of one fragment, and check whether it eventually combines with the second fragment into either a bigger fragment or a molecule ################# goodlist, avglist, badlist = combine(sublist, refmoleclist, cellvec, threshold_tmat, factor, metal_factor, debug=debug) - print(f"{goodlist=}") - print(f"{avglist=}") - print(f"{badlist=}") ################# # This part handles the results of combine @@ -516,8 +513,9 @@ def combine(tobemerged: list, references: list, cellvec: list, threshold_tmat: f lig.get_denticity(debug=debug) for met in reordered_newmolec.metals: met.get_coordination_geometry(debug=debug) - print(f"{reordered_newmolec=}") - issame = compare_species(reordered_newmolec, ref, debug=2) + if debug >= 1: print(f"COMBINE: {reordered_newmolec.fomula=}") + if debug >= 1: print(f"COMBINE: {reordered_newmolec=}") + issame = compare_species(reordered_newmolec, ref, debug=debug) if issame: ## Then is a molecule that appears in the reference list found = True reordered_newmolec.subtype = ref.subtype diff --git a/cell2mol/charge_assignment.py b/cell2mol/charge_assignment.py index d26adfc7a..4975d38a7 100644 --- a/cell2mol/charge_assignment.py +++ b/cell2mol/charge_assignment.py @@ -174,7 +174,7 @@ def get_protonation_states_specie(specie: object, debug: int=0) -> list: for i in range(len(specie.labels)): empty_list.append(int(0)) empty_protonation = protonation(specie.labels, specie.coord, specie.cov_factor, int(0), empty_list, empty_list, empty_list, empty_list, typ="Empty", parent=specie) - print("CREATED EMPTY PROTONATION", empty_protonation) + if debug >= 2: print(" CREATED EMPTY PROTONATION", empty_protonation) return list([empty_protonation]) ## If specie.subtype == "ligand": @@ -211,8 +211,6 @@ def get_protonation_states_specie(specie: object, debug: int=0) -> list: if debug >= 2: print(" GET_PROTONATION_STATES: addressing group with hapticity:", g.haptic_type) if debug >= 2: print(" GET_PROTONATION_STATES: and parent indices:", parent_indices) - - if "h5-Cp" in g.haptic_type and not Selected_Hapticity: Selected_Hapticity = True tobeadded = 1 @@ -555,7 +553,7 @@ def get_protonation_states_specie(specie: object, debug: int=0) -> list: if debug >= 2: print(f" GET_PROTONATION_STATES: Protonation SAVED with {added_atoms} atoms added to ligand. status={new_prot.status}") else: if debug >= 2: print(f" GET_PROTONATION_STATES: Protonation DISCARDED. Steric Clashes found when adding atoms. status={new_prot.status}") - print(f"{protonation_states=}") + if debug >= 2: print(f" GET_PROTONATION_STATES:{protonation_states=}") return protonation_states ####################################################### @@ -567,7 +565,6 @@ def get_charge(ich: int, prot: object, allow: bool=True, debug: int=0): natoms = prot.natoms atnums = prot.atnums - if debug >= 2: print(f"*****get_charge******") ########################## # xyz2mol is called here # @@ -583,7 +580,7 @@ def get_charge(ich: int, prot: object, allow: bool=True, debug: int=0): # Smiles are generated with rdkit smiles = Chem.MolToSmiles(mols[0]) - print(f"{smiles=}") + if debug >= 2: print(f"GET_CHARGE. {smiles=}") # Gets the resulting charges atom_charge = [] total_charge = 0 @@ -838,7 +835,7 @@ def balance_charge(unique_indices: list, unique_species: list, debug: int=0) -> final_charge_distribution = [] for idx, d in enumerate(alldistr): - print(f"{d=}") + if debug >= 2: print(f"BALANCE: distribution={d}") final_charge = np.sum(d) if final_charge == 0: final_charge_distribution.append(d) @@ -875,12 +872,12 @@ def prepare_unresolved(unique_indices: list, unique_species: list, distributions return list_molecules, list_indices, list_options ####################################################### -def set_charges_create_bonds (specie, unique_indices, unique_species, final_charge_distribution, debug): +def set_target_charge (specie, unique_indices, unique_species, final_charge_distribution, debug): spec = unique_species[specie.unique_index] indices = [index for index, value in enumerate(unique_indices) if value == specie.unique_index] target_charge = [final_charge_distribution[i] for i in indices][0] - if debug > 1: print(spec, indices, target_charge) + if debug > 1: print("SET_TARGET_CHARGE:", spec, indices, target_charge) if (specie.subtype == "molecule" and specie.iscomplex == False) or (specie.subtype == "ligand"): formula = specie.formula @@ -891,49 +888,47 @@ def set_charges_create_bonds (specie, unique_indices, unique_species, final_char charge_list = spec.possible_cs if target_charge in charge_list: - if debug > 1: print(f"Target charge {target_charge} of {formula} exists in {charge_list}." ) + if debug > 1: print(f"SET_TARGET_CHARGE: Target charge {target_charge} of {formula} exists in {charge_list}." ) else: - if debug > 1: print(f"ERROR: Target charge {target_charge} of {formula} does not exist in {charge_list}." ) + if debug >= 1: print(f"SET_TARGET_CHARGE: ERROR!! Target charge {target_charge} of {formula} does not exist in {charge_list}." ) return None if (specie.subtype == "molecule" and specie.iscomplex == False) or (specie.subtype == "ligand"): - print(specie.formula) + if debug > 1: print("SET_TARGET_CHARGE:", specie.formula) specie.get_protonation_states(debug=debug) specie.get_possible_cs(debug=debug) formula = specie.formula charge_list = [cs.corr_total_charge for cs in specie.possible_cs] if target_charge in charge_list: - if debug > 1: print(f"Target charge {target_charge} of {formula} exists in {charge_list}.") + if debug > 1: print(f"SET_TARGET_CHARGE: Target charge {target_charge} of {formula} exists in {charge_list}.") idx = charge_list.index(target_charge) cs = specie.possible_cs[idx] - #prot = cs.protonation specie.set_charges(cs.corr_total_charge, cs.corr_atom_charges, cs.smiles, cs.rdkit_obj) - else: - if debug > 1: print(f"ERROR: Target charge {target_charge} of {formula} does not exist in {charge_list}." ) + if debug >= 1: print(f"SET_TARGET_CHARGE: ERROR!! Target charge {target_charge} of {formula} does not exist in {charge_list}." ) return None elif specie.subtype == "metal": - print(specie.label) + if debug > 1: print("SET_TARGET_CHARGE:", specie.label) specie.get_possible_cs(debug=debug) formula = specie.label charge_list = spec.possible_cs if target_charge in charge_list: - if debug > 1: print(f"Target charge {target_charge} of {formula} exists in {charge_list}." ) + if debug > 1: print(f"SET_TARGET_CHARGE: Target charge {target_charge} of {formula} exists in {charge_list}." ) idx = charge_list.index(target_charge) cs = specie.possible_cs[idx] specie.set_charge(cs) else: - if debug > 1: print(f"ERROR: Target charge {target_charge} of {formula} does not exist in {charge_list}." ) + if debug >= 1: print(f"SET_TARGET_CHARGE: ERROR!! Target charge {target_charge} of {formula} does not exist in {charge_list}." ) return None ####################################################### def prepare_mols_v4 (moleclist: list, unique_indices: list, unique_species: list, final_charge_distribution: list, debug: int=0): count = 0 for mol in moleclist: if mol.iscomplex == False: - set_charges_create_bonds(mol, unique_indices, unique_species, final_charge_distribution, debug) + set_target_charge(mol, unique_indices, unique_species, final_charge_distribution, debug) count += 1 elif mol.iscomplex: @@ -941,7 +936,7 @@ def prepare_mols_v4 (moleclist: list, unique_indices: list, unique_species: list tmp_smiles = [] for lig in mol.ligands: - set_charges_create_bonds(lig, unique_indices, unique_species, final_charge_distribution, debug) + set_target_charge(lig, unique_indices, unique_species, final_charge_distribution, debug) count += 1 tmp_smiles.append(lig.smiles) @@ -950,7 +945,7 @@ def prepare_mols_v4 (moleclist: list, unique_indices: list, unique_species: list tmp_atcharge[a] = lig.atomic_charges[kdx] for met in mol.metals: - set_charges_create_bonds(met, unique_indices, unique_species, final_charge_distribution, debug) + set_target_charge(met, unique_indices, unique_species, final_charge_distribution, debug) count += 1 parent_index = met.get_parent_index("molecule") tmp_atcharge[parent_index] = met.charge @@ -1119,10 +1114,9 @@ def correct_smiles_ligand(ligand: object, debug: int=0) -> Tuple[str, object]: # Sets bond information and hybridization for jdx, atom in enumerate(ligand.atoms): - if debug >=2: print(jdx, atom.label) nbonds = 0 for b in atom.bonds: - if debug >=1: print(b.atom1.label, b.atom2.label, b.order) + # if debug >=2 : print(b.atom1.label, b.atom2.label, b.order) ismetal_1 = elemdatabase.elementblock[b.atom1.label] == "d" or elemdatabase.elementblock[b.atom1.label] == "f" ismetal_2 = elemdatabase.elementblock[b.atom2.label] == "d" or elemdatabase.elementblock[b.atom2.label] == "f" if ismetal_1 or ismetal_2: @@ -1130,7 +1124,7 @@ def correct_smiles_ligand(ligand: object, debug: int=0) -> Tuple[str, object]: else: begin_idx = b.atom1.get_parent_index("ligand") end_idx = b.atom2.get_parent_index("ligand") - if debug >=2: print(begin_idx, end_idx) + # if debug >=2: print(begin_idx, end_idx) nbonds += 1 if b.order== 1.0: btype = Chem.BondType.SINGLE @@ -1163,6 +1157,11 @@ def correct_smiles_ligand(ligand: object, debug: int=0) -> Tuple[str, object]: ## visulize a corrected rdkit object if debug >=2: from IPython.display import display + from rdkit.Chem.Draw import IPythonConsole + IPythonConsole.drawOptions.addAtomIndices = True + IPythonConsole.molSize = 300,300 + + print(f"{ligand.formula=} {smiles=}") display(mol_with_atom_index(obj)) return smiles, obj @@ -1229,7 +1228,7 @@ def get_smiles_complex (mol: object, debug: int=0) -> Tuple[str, object]: IPythonConsole.drawOptions.addAtomIndices = True IPythonConsole.molSize = 300,300 - print(f"{smiles=}") + print(f"{mol.formula=} {smiles=}") display(obj) return smiles, obj diff --git a/cell2mol/classes.py b/cell2mol/classes.py index 0c9127c19..431ca9ad5 100644 --- a/cell2mol/classes.py +++ b/cell2mol/classes.py @@ -352,9 +352,10 @@ def __repr__(self): return to_print ############ - def get_spin(self): + def get_spin(self, debug: int=0): if self.iscomplex: self.spin = assign_spin_complexes(self) else : self.spin = 1 + if debug >=1: print(f"GET_SPIN: Spin multiplicity of the complex {self.formula} is assigned as {self.spin}\n") return self.spin ############ @@ -368,7 +369,7 @@ def reset_charge(self): met.reset_charge() ############ - def split_complex(self, debug: int=2): + def split_complex(self, debug: int=0): if not hasattr(self,"atoms"): self.set_atoms() if not self.iscomplex: self.ligands = None; self.metals = None else: @@ -387,9 +388,8 @@ def split_complex(self, debug: int=2): rest_indices = extract_from_list(rest_idx, self.indices, dimension=1) rest_radii = extract_from_list(rest_idx, self.radii, dimension=1) rest_atoms = extract_from_list(rest_idx, self.atoms, dimension=1) - if debug > 0: + if debug >= 2: print(f"SPLIT COMPLEX: rest labels: {rest_labels}") - print(f"SPLIT COMPLEX: rest coord: {rest_coord}") print(f"SPLIT COMPLEX: rest indices: {rest_indices}") print(f"SPLIT COMPLEX: rest radii: {rest_radii}") @@ -560,17 +560,17 @@ def check_coordination(self, debug: int=0): ####################################################### def get_denticity(self, debug: int=0): if not hasattr(self,"groups"): self.split_ligand(debug=debug) - if debug > 0: print(f"LIGAND.Get_denticity: checking connectivity of ligand {self.formula}") - if debug > 0: print(f"LIGAND.Get_denticity: initial connectivity is {len(self.connected_idx)}") + if debug > 1: print(f"LIGAND.Get_denticity: checking connectivity of ligand {self.formula}") + if debug > 1: print(f"LIGAND.Get_denticity: initial connectivity is {len(self.connected_idx)}") self.denticity = 0 for g in self.groups: #if debug > 0: print(f"LIGAND.Get_denticity: checking denticity of group \n{g}\n{g.madjnum=}\n{g.madjmat=}") self.denticity += g.get_denticity(debug=debug) ## A check is also performed at the group level - if debug > 0: print(f"LIGAND.Get_denticity: final connectivity is {self.denticity}") + if debug > 0: print(f"LIGAND.Get_denticity: final connectivity of ligand {self.formula} is {self.denticity}") return self.denticity ####################################################### - def split_ligand(self, debug: int=2): + def split_ligand(self, debug: int=0): # Split the "ligand to obtain the groups self.groups = [] # Identify Connected and Unconnected atoms (to the metal) @@ -578,27 +578,24 @@ def split_ligand(self, debug: int=2): ## Creates the list of variables conn_idx = self.connected_idx - # if debug > 0: - print(f"LIGAND.SPLIT_LIGAND: {self.indices=}") - # if debug > 0: - print(f"LIGAND.SPLIT_LIGAND: {conn_idx=}") + if debug > 0: print(f"\nLIGAND.SPLIT_LIGAND: splitting {self.formula} into groups") + if debug >= 2: + print(f"LIGAND.SPLIT_LIGAND: {self.indices=}") + print(f"LIGAND.SPLIT_LIGAND: {conn_idx=}") conn_labels = extract_from_list(conn_idx, self.labels, dimension=1) conn_coord = extract_from_list(conn_idx, self.coord, dimension=1) conn_radii = extract_from_list(conn_idx, self.radii, dimension=1) conn_atoms = extract_from_list(conn_idx, self.atoms, dimension=1) - print(f"LIGAND.SPLIT_LIGAND: {conn_labels=}") - print(f"LIGAND.SPLIT_LIGAND: {conn_coord=}") - print(f"LIGAND.SPLIT_LIGAND: {conn_radii=}") - # print(f"LIGAND.SPLIT_LIGAND: {conn_atoms=}") + if debug >= 2: print(f"LIGAND.SPLIT_LIGAND: {conn_labels=}") + if hasattr(self,"cov_factor"): blocklist = split_species(conn_labels, conn_coord, radii=conn_radii, cov_factor=self.cov_factor, debug=debug) else: blocklist = split_species(conn_labels, conn_coord, radii=conn_radii, debug=debug) - print(f"blocklist={blocklist}") + if debug >= 2: print(f"LIGAND.SPLIT_LIGAND: {blocklist=}") ## Arranges Groups for b in blocklist: - # if debug > 0: - print(f"LIGAND.SPLIT_LIGAND: block={b}") + if debug >= 2 : print(f"LIGAND.SPLIT_LIGAND: block={b}") gr_indices = extract_from_list(b, conn_idx, dimension=1) - # if debug > 0: print(f"LIGAND.SPLIT_LIGAND: {gr_indices=}") + # if debug > 1: print(f"LIGAND.SPLIT_LIGAND: {gr_indices=}") gr_labels = extract_from_list(b, conn_labels, dimension=1) gr_coord = extract_from_list(b, conn_coord, dimension=1) gr_radii = extract_from_list(b, conn_radii, dimension=1) @@ -619,16 +616,17 @@ def split_ligand(self, debug: int=2): newgroup.get_hapticity(debug=debug) newgroup, conn_idx = newgroup.check_coordination(debug=debug) if len(conn_idx) == len(newgroup.atoms): - print(f"LIGAND.SPLIT_LIGAND: group is found", newgroup) + if debug > 1 : print(f"LIGAND.SPLIT_LIGAND: new group is found") newgroup.get_denticity(debug=debug) # Top-down hierarchy self.groups.append(newgroup) else: - print(f"LIGAND.SPLIT_LIGAND: group is found", newgroup) + if debug > 1 : print(f"enterting SPLIT_GROUP for the GROUP {newgroup.formula} with {conn_idx=}") splitted_groups = split_group(newgroup, conn_idx, debug=debug) for g in splitted_groups: self.groups.append(g) - print(f"LIGAND.SPLIT_LIGAND: final groups {self.groups=}") + if debug > 0 : print(f"LIGAND.SPLIT_LIGAND: found groups {[ group.formula for group in self.groups]}") + if debug >= 2 : print(f"{self.groups}") return self.groups ####################################################### @@ -739,7 +737,7 @@ def get_hapticity(self, debug: int=0): return self.haptic_type ####################################################### - def check_coordination(self, debug: int=2): + def check_coordination(self, debug: int=0): if not hasattr(self,"is_haptic"): self.get_hapticity() if not hasattr(self,"atoms"): self.set_atoms() if self.is_haptic: self, conn_idx = coordination_correction_for_haptic(self, debug=debug) @@ -1089,25 +1087,29 @@ def get_relative_metal_radius(self, debug: int=0): haptic_center_coord = compute_centroid(np.array([atom.coord for atom in group.atoms])) diff = round(get_dist(self.coord, haptic_center_coord) - elemdatabase.CovalentRadius3[haptic_center_label], 3) diff_list.append(diff) - print(diff_list) - average = round(np.average(diff_list), 3) - print(average) + average = round(np.average(diff_list), 3) + + if debug > 1: + print(f"METAL.Get_relative_metal_radius: {diff_list=}") + print(f"METAL.Get_relative_metal_radius: {average=}") + self.rel_metal_radius = round(average/elemdatabase.CovalentRadius3[self.label], 3) - + return self.rel_metal_radius ####################################################### def get_coordination_geometry(self: object, debug: int = 0): coord_group = self.get_connected_groups() self.coord_nr = len(coord_group) - if debug >= 1: print(f"{coord_group=}") - if debug >= 1: print(f"{self.coord_nr=}") + if debug >= 1: print(f"\nMETAL.Get_coord_geometry: {self.label}") + if debug >= 2: print(f"METAL.Get_coord_geometry:\n{coord_group=}") + if debug >= 1: print(f"METAL.Get_coord_geometry: coord_nr={self.coord_nr}") self.coord_geometry, self.geom_deviation = define_coordination_geometry(self, coord_group, debug = debug) - if debug >= 1: print(f"{self.coord_geometry=} {self.geom_deviation=}") + if debug >= 2: print(f"METAL.Get_coord_geometry: {self.coord_geometry=} {self.geom_deviation=}") self.rel_metal_radius = self.get_relative_metal_radius(debug = debug) - if debug >= 1: print(f"{self.rel_metal_radius=}") + if debug >= 2: print(f"METAL.Get_coord_geometry: {self.rel_metal_radius=}") return self.coord_geometry @@ -1117,8 +1119,9 @@ def get_possible_cs(self, debug: int=0): return self.possible_cs ####################################################### - def get_spin(self): - self.spin = assign_spin_metal(self) + def get_spin(self, debug: int=0): + self.spin = assign_spin_metal(self, debug=debug) + if debug >=1: print(f"GET_SPIN: Spin multiplicity of the metal {self.label} is assigned as {self.spin}") ####################################################### def predict_charge(self, debug: int=0): @@ -1158,7 +1161,7 @@ def __init__(self, name: str, labels: list, pos: list, cellvec: list, cellparam: def get_unique_species(self, debug: int=0): if not hasattr(self,"is_fragmented"): self.reconstruct(debug=debug) if self.is_fragmented: return None # Stopping. self.is_fragmented must be false to determine the charges of the cell - + if debug >= 0: print(f"Getting unique species in cell") self.unique_species = [] self.unique_indices = [] @@ -1172,7 +1175,7 @@ def get_unique_species(self, debug: int=0): if not mol.iscomplex: found = False for ldx, typ in enumerate(typelist_mols): # Molecules - issame = compare_species(mol, typ[0], debug=debug) + issame = compare_species(mol, typ[0], debug=0) if issame : found = True ; kdx = typ[1] if debug >= 2: print(f"Molecule {idx} is the same with {ldx} in typelist") @@ -1189,7 +1192,7 @@ def get_unique_species(self, debug: int=0): for jdx, lig in enumerate(mol.ligands): # ligands found = False for ldx, typ in enumerate(typelist_ligs): - issame = compare_species(lig, typ[0], debug=debug) + issame = compare_species(lig, typ[0], debug=0) if issame : found = True ; kdx = typ[1] if debug >= 2: print(f"ligand {jdx} is the same with {ldx} in typelist") @@ -1204,7 +1207,7 @@ def get_unique_species(self, debug: int=0): for jdx, met in enumerate(mol.metals): # metals found = False for ldx, typ in enumerate(typelist_mets): - issame = compare_metals(met, typ[0], debug=debug) + issame = compare_metals(met, typ[0], debug=0) if issame : found = True ; kdx = typ[1] if debug >= 2: print(f"Metal {jdx} is the same with {ldx} in typelist") @@ -1233,6 +1236,11 @@ def check_missing_H(self, debug: int=0): ####################################################### def get_reference_molecules(self, ref_labels: list, ref_fracs: list, cov_factor: float=1.3, metal_factor: float=1.0, debug: int=0): + if debug >= 0: + print("#########################################") + print(" GETREFS: Generate reference molecules ") + print("#########################################") + # In the info file, the reference molecules only have fractional coordinates. We convert them to cartesian ref_pos = frac2cart_fromparam(ref_fracs, self.cellparam) @@ -1251,9 +1259,9 @@ def get_reference_molecules(self, ref_labels: list, ref_fracs: list, cov_factor: if newmolec.iscomplex: newmolec.split_complex() self.refmoleclist.append(newmolec) - if debug >= 2: print(f"GETREFS: found {len(self.refmoleclist)} reference molecules") - if debug >= 2: print(f"GETREFS:", [ref.formula for ref in self.refmoleclist]) - if debug >= 2: print(f"GETREFS: {self.refmoleclist}") + if debug >= 0: print(f"GETREFS: found {len(self.refmoleclist)} reference molecules") + if debug >= 0: print(f"GETREFS:", [ref.formula for ref in self.refmoleclist]) + if debug >= 0: print(f"GETREFS: {self.refmoleclist}") # Checks for isolated atoms, and retrieves warning if there is any. Except if it is H, halogen (group 17) or alkalyne (group 2) isgood = True for ref in self.refmoleclist: @@ -1263,17 +1271,18 @@ def get_reference_molecules(self, ref_labels: list, ref_fracs: list, cov_factor: if (group == 2 or group == 17) and label != "H": pass else: isgood = False - if debug >= 2: print(f"GETREFS: found ref molecule with only one atom {ref.labels}") + if debug >= 0: print(f"GETREFS: found ref molecule with only one atom {ref.labels}") # If all good, then works with the reference molecules if isgood: for ref in self.refmoleclist: + if debug >= 0: print(f"GETREFS: working with {ref.formula}") if ref.iscomplex: ref.get_hapticity(debug=debug) for lig in ref.ligands: - lig.get_denticity(debug=2) + lig.get_denticity(debug=debug) for met in ref.metals: - met.get_coordination_geometry(debug=debug) ### Former "get_coordination_Geometry(ref)" function + met.get_coordination_geometry(debug=debug) if isgood: self.has_isolated_H = False else: self.has_isolated_H = True @@ -1518,7 +1527,7 @@ def create_bonds(self, debug: int=0): if mol.iscomplex: if len(mol.metals) > 1 : if debug >= 1: print(f"CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule {mol.formula}") - if debug >= 1: print(f"CELL.CREATE_BONDS: Metals: {mol.metals}") + if debug >= 2: print(f"CELL.CREATE_BONDS: Metals: {mol.metals}") for idx, met1 in enumerate(mol.metals): for jdx, met2 in enumerate(mol.metals): if idx <= jdx: continue @@ -1544,16 +1553,22 @@ def create_bonds(self, debug: int=0): def assign_spin(self, debug: int=0) -> object: if not hasattr(self,"error_prepare_mols"): self.assign_charges(debug=debug) if self.error_prepare_mols: return None # Stopping. self.error_prepare_mols must be false to assign the spin + + if debug >= 1: + print("#########################################") + print(" Assigning Spin multiplicity ") + print("#########################################") + for mol in self.moleclist: if mol.iscomplex: for metal in mol.metals: - if not hasattr(metal,"coord_nr"): metal.get_coordination_geometry(debug=debug) - metal.get_spin() - mol.get_spin() + if not hasattr(metal,"coord_nr"): metal.get_coordination_geometry() + metal.get_spin(debug=debug) + mol.get_spin(debug=debug) return self.moleclist ####################################################### def predict_metal_ox(self, debug: int=0): - if not hasattr(self,"error_prepare_mols"): self.assign_charges(debug=debug) + if not hasattr(self,"error_prepare_mols"): self.assign_charges() if self.error_prepare_mols: return None # Stopping. self.error_prepare_mols must be false to assign the spin for mol in self.moleclist: if mol.iscomplex: diff --git a/cell2mol/connectivity.py b/cell2mol/connectivity.py index 1eb332d7d..8c305ecba 100644 --- a/cell2mol/connectivity.py +++ b/cell2mol/connectivity.py @@ -300,9 +300,9 @@ def count_species(labels: list, pos: list, radii: list=None, indices: list=None, def split_species(labels: list, pos: list, radii: list=None, indices: list=None, cov_factor: float=1.3, debug: int=0) -> Tuple[bool, list]: ## Function that identifies connected groups of atoms from their atomic coordinates and labels. - if debug > 1: - print(f"{labels=}", len(labels)) - print(f"{indices=}") + # if debug >= 2: + # print(f"SPLIT_SPECIES: {labels=}", len(labels)) + # print(f"SPLIT_SPECIES: {indices=}") # Gets the covalent radii if radii is None: radii = get_radii(labels) @@ -412,12 +412,8 @@ def compare_species(mol1, mol2, check_coordinates: bool=False, debug: int=0): if debug > 0: print("COMPARE_SPECIES. Comparing:") - if debug == 1: print(mol1.formula) - if debug == 1: print(mol2.formula) - if debug == 2: print(mol1) - if debug == 2: print(mol2) - if debug == 2: print(mol1.labels) - if debug == 2: print(mol2.labels) + print(mol1.formula) + print(mol2.formula) # a pair of species is compared on the basis of: # 1) the total number of atoms @@ -445,14 +441,14 @@ def compare_species(mol1, mol2, check_coordinates: bool=False, debug: int=0): if debug == 2: print(f"{mol2.adj_types=}") count = 0 - if debug == 2: print("kdx ldx elem1 - elem2 : reordered - reference") + # if debug > 0: print("COMPARE_SPECIES. kdx ldx elem1 - elem2 : reordered - reference") for kdx, (elem, row1) in enumerate(zip(elems, mol1.adj_types)): for ldx, (elem2, val1) in enumerate(zip(elems, row1)): val2 = mol2.adj_types[kdx, ldx] if val1 != val2: count += 1 if debug > 0: print(f"COMPARE_SPECIES. FALSE, different adjacency count") - if debug > 0: print(f"{kdx} {ldx} {elem} - {elem2} : {val1} - {val2}") + if debug > 0: print(f"COMPARE_SPECIES. {kdx} {ldx} {elem} - {elem2} : {val1} - {val2}") if count > 0 : return False else: return True @@ -508,29 +504,24 @@ def mol_with_atom_index(mol): ################################# def create_bonds_spicie (specie, debug: int=0): from cell2mol.classes import bond - from IPython.display import display - - if debug >= 1: display(mol_with_atom_index(specie.rdkit_obj)) n_atoms = specie.natoms # e.g. 9 n_atoms_rdkit = specie.rdkit_obj.GetNumAtoms() # e.g.10 - + if debug >= 1: print(f"CREATE_bonds_specie: {specie.formula=}, {specie.subtype=}") + if n_atoms == n_atoms_rdkit: - if debug >= 1: print(f"CREATE BONDS: Number of atoms in {specie.subtype} object and RDKit MOL are equal: {n_atoms} {n_atoms_rdkit}") + if debug >= 2: print(f"\tNumber of atoms in {specie.subtype} object and RDKit object are equal: {n_atoms} {n_atoms_rdkit}") for idx, rdkit_atom in enumerate(specie.rdkit_obj.GetAtoms()): # e.g. idx 0, 1, 2, 3, 4, 5, 6, 7, 8 - if debug >= 1: print(f"{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds())) + if debug >= 2: print(f"\t{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds())) if len(rdkit_atom.GetBonds()) == 0: - if debug >= 1: print(f"NO BONDS CREATED") + if debug >= 1: print(f"\tNO BONDS CREATED for {specie.atoms[idx].label} due to no bonds in {specie.subtype} RDKit object") else: for b in rdkit_atom.GetBonds(): bond_startatom = b.GetBeginAtomIdx() bond_endatom = b.GetEndAtomIdx() bond_order = b.GetBondTypeAsDouble() - if debug >= 2: - print(specie.atoms[bond_startatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_startatom).GetSymbol(), ":", bond_startatom, ",", - specie.atoms[bond_endatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol(), ":", bond_endatom, ",", bond_order) if specie.atoms[bond_endatom].label != specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol(): - if debug >= 1: print("Error with Bond EndAtom", specie.atoms[bond_endatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol()) + if debug >= 1: print(f"\tError with Bond EndAtom", specie.atoms[bond_endatom].label, specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol()) else: if bond_endatom == idx: start = bond_endatom @@ -540,32 +531,30 @@ def create_bonds_spicie (specie, debug: int=0): end = bond_endatom # create new bond object - if debug >=1: print("BOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label) + if debug >=2: print(f"\tBOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label) new_bond = bond(specie.atoms[start], specie.atoms[end], bond_order) specie.atoms[idx].add_bond(new_bond) - if debug >=1: print("BONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds]) + if debug >=2: print(f"\tBONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds]) else: - if debug >= 1: print(f"CREATE BONDS: Number of atoms in {specie.subtype} object and RDKit MOL are different: {n_atoms} {n_atoms_rdkit}") - if debug >= 1: print([(i, atom.label) for i, atom in enumerate(specie.atoms)]) - if debug >= 1: print([(i, atom.GetSymbol()) for i, atom in enumerate(specie.rdkit_obj.GetAtoms())]) + if debug >= 1: print(f"\tNumber of atoms in {specie.subtype} object and RDKit object are different: {n_atoms} {n_atoms_rdkit}") + if debug >= 2: print(f"\t{[(i, atom.label) for i, atom in enumerate(specie.atoms)]}") + if debug >= 2: print(f"\t{[(i, atom.GetSymbol()) for i, atom in enumerate(specie.rdkit_obj.GetAtoms())]}") non_bonded_atoms = list(range(0, n_atoms_rdkit))[n_atoms:] - if debug >= 1: print("NON_BONDED_ATOMS", non_bonded_atoms) + if debug >= 2: print(f"\tNON_BONDED_ATOMS", non_bonded_atoms) for idx, rdkit_atom in enumerate(specie.rdkit_obj.GetAtoms()): # e.g. idx 0, 1, 2, 3, 4, 5, 6, 7, 8, 9 - if debug >= 1: print(f"{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds())) + if debug >= 2: print(f"\t{idx=}", rdkit_atom.GetSymbol(), "Number of bonds :", len(rdkit_atom.GetBonds())) if len(rdkit_atom.GetBonds()) == 0: - if debug >= 1: print(f"NO BONDS CREATED") + if debug >= 1: print(f"\tNO BONDS CREATED for {rdkit_atom.GetSymbol()} due to no bonds in {specie.subtype} RDKit object") else: for b in rdkit_atom.GetBonds(): bond_startatom = b.GetBeginAtomIdx() bond_endatom = b.GetEndAtomIdx() bond_order = b.GetBondTypeAsDouble() - if debug >= 2: - print(specie.rdkit_obj.GetAtomWithIdx(bond_startatom).GetSymbol(), ":", bond_startatom, ",", - specie.rdkit_obj.GetAtomWithIdx(bond_endatom).GetSymbol(), ":", bond_endatom, ",", bond_order) + if bond_startatom in non_bonded_atoms or bond_endatom in non_bonded_atoms: - if debug >= 1: print(f"NO BOND CREATED {bond_startatom=} or {bond_endatom=} is not in the specie.atoms. It belongs to {non_bonded_atoms=}.") + if debug >= 2: print(f"\tNO BOND CREATED {bond_startatom=} or {bond_endatom=} is not in the specie.atoms. It belongs to {non_bonded_atoms=}.") else : if bond_endatom == idx: start = bond_endatom @@ -575,38 +564,36 @@ def create_bonds_spicie (specie, debug: int=0): end = bond_endatom # create new bond object - if debug >=1: print("BOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label) + if debug >=2: print(f"\tBOND CREATED", idx, start, end, bond_order, specie.atoms[start].label, specie.atoms[end].label) new_bond = bond(specie.atoms[start], specie.atoms[end], bond_order) specie.atoms[idx].add_bond(new_bond) if idx not in non_bonded_atoms: - if debug >=1: print("BONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds]) + if debug >=2: print(f"\tBONDS", [(bd.atom1.label, bd.atom2.label, bd.order, round(bd.distance,3)) for bd in specie.atoms[idx].bonds]) else : - if debug >=1: print("NO BONDS") + if debug >=1: print(f"\tNO BONDS for {rdkit_atom.GetSymbol()} with {specie.subtype} RDKit object index {idx} because it is an added atom") ################################# -def split_group(original_group, conn_idx, debug: int=2): +def split_group(original_group, conn_idx, debug: int=0): from cell2mol.classes import group # Split the "group" to obtain the groups connected to a specific metal splitted_groups = [] - print(f"GROUP.SPLIT_GROUP: {conn_idx=}") + if debug > 1: print(f"GROUP.SPLIT_GROUP: {conn_idx=}") conn_labels = extract_from_list(conn_idx, original_group.labels, dimension=1) conn_coord = extract_from_list(conn_idx, original_group.coord, dimension=1) conn_radii = extract_from_list(conn_idx, original_group.radii, dimension=1) conn_atoms = extract_from_list(conn_idx, original_group.atoms, dimension=1) - print(f"GROUP.SPLIT_GROUP: {conn_labels=}") - print(f"GROUP.SPLIT_GROUP: {conn_coord=}") - print(f"GROUP.SPLIT_GROUP: {conn_radii=}") - # print(f"GROUP.SPLIT_GROUP: {conn_atoms=}") + if debug > 1: print(f"GROUP.SPLIT_GROUP: {conn_labels=}") + cov_factor=original_group.get_parent("ligand").cov_factor blocklist = split_species(conn_labels, conn_coord, radii=conn_radii, cov_factor=cov_factor, debug=debug) - print(f"blocklist={blocklist}") + if debug > 0: print(f"GROUP.SPLIT_GROUP: {blocklist=}") + ## Arranges Groups for b in blocklist: - print(f"GROUP.SPLIT_GROUP: block={b}") + if debug > 1: print(f"GROUP.SPLIT_GROUP: block={b}") gr_indices = extract_from_list(b, conn_idx, dimension=1) - # if debug > 0: print(f"GROUP.SPLIT_GROUP: {gr_indices=}") gr_labels = extract_from_list(b, conn_labels, dimension=1) gr_coord = extract_from_list(b, conn_coord, dimension=1) gr_radii = extract_from_list(b, conn_radii, dimension=1) diff --git a/cell2mol/coordination_sphere.py b/cell2mol/coordination_sphere.py index 602d9b2f7..2acb23895 100644 --- a/cell2mol/coordination_sphere.py +++ b/cell2mol/coordination_sphere.py @@ -1,7 +1,7 @@ import numpy as np from cosymlib import Geometry from cell2mol.other import * -from cell2mol.connectivity import add_atom, split_group +from cell2mol.connectivity import add_atom from cell2mol.elementdata import ElementData elemdatabase = ElementData() @@ -22,19 +22,15 @@ def define_coordination_geometry (metal: object, coord_group: list, debug: int=0 for atom in group.atoms: symbols.append(atom.label) positions.append(atom.coord) - if debug >= 2 : print(atom.label, atom.coord) + #if debug >= 2 : print("DEFINE_coordination_geometry:", atom.label, atom.coord) else : - print(f"{group.haptic_type=}") - print(f"{[atom.coord for atom in group.atoms]}") + if debug >= 2 : print(f"DEFINE_coordination_geometry: {group.haptic_type=}") + #if debug >= 2 : print(f"DEFINE_coordination_geometry: {[atom.coord for atom in group.atoms]}") haptic_center_coord = compute_centroid(np.array([atom.coord for atom in group.atoms])) symbols.append(str(group.haptic_type)) - print(haptic_center_coord) positions.append(list(haptic_center_coord)) if debug >= 2 : print(f"mid point of {group.haptic_type=}", haptic_center_coord) coord_haptic_type.append(group.haptic_type) - - print(f"{symbols=}") - print(f"{positions=}") posgeom_dev = shape_measure(symbols, positions, debug=debug) @@ -45,12 +41,14 @@ def define_coordination_geometry (metal: object, coord_group: list, debug: int=0 coordination_geometry = "Undefined" geom_deviation = "Undefined" - if debug >= 1 : - print(f"The number of coordinating points (including the mid point of haptic ligands) : {len(coord_group)}") - print (f"{posgeom_dev}") - print(f"The most likely geometry : '{coordination_geometry}' with deviation value {geom_deviation}") - print(f"The type of hapticity : {coord_haptic_type}") - print("") + if debug >= 2 : + # for haptic ligands, it's the mid point of haptic ligands + print(f"DEFINE_coordination_geometry: The number of coordinating points: {len(coord_group)}") + print(f"DEFINE_coordination_geometry: {posgeom_dev}") + print(f"DEFINE_coordination_geometry: The type of hapticity : {coord_haptic_type}") + + if debug >= 1 : + print(f"DEFINE_coordination_geometry: The most likely geometry is '{coordination_geometry}' with deviation value {geom_deviation}") # return coordination_geometry return coordination_geometry, geom_deviation @@ -59,10 +57,13 @@ def define_coordination_geometry (metal: object, coord_group: list, debug: int=0 def shape_measure (symbols: list, positions: list, debug: int=0) -> dict: # Get shape measure of a set of coordinates + if debug >= 2:print(f"SHAPE_MEASURE: {symbols=}") + if debug >= 2:print(f"SHAPE_MEASURE: {positions=}") + cn = len(symbols)-1 # coordination number of metal center connectivity= [[1, i] for i in range(2, cn+2)] - print(cn) - print(connectivity) + if debug >= 2: print(f"SHAPE_MEASURE: coordination number of metal center {cn}") + if debug >= 2: print(f"SHAPE_MEASURE: connectivity of metal center(1) {connectivity}") geometry = Geometry(positions=positions, symbols=symbols, connectivity=connectivity) @@ -71,10 +72,6 @@ def shape_measure (symbols: list, positions: list, debug: int=0) -> dict: ref_geom = np.array(shape_structure_references_simplified['{} Vertices'.format(cn)]) posgeom_dev={} - if debug >= 2 : - for p, s in zip(symbols, positions): - print (p, s) - print("") for idx, rg in enumerate(ref_geom[:,0]): shp_measure = geometry.get_shape_measure(rg, central_atom=1) @@ -306,10 +303,10 @@ def get_thres_from_two_atoms(label_i, label_j, factor=1.3, debug=0): else : new_factor = factor_j thres = round( (radii_i + radii_j) * new_factor, 3) - if debug >=2 : print(f"{label_i} : {radii_i} ({factor_i}), {label_j} : {radii_j} ({factor_j}), {new_factor=}, {thres=}") + # if debug >=2 : print(f"{label_i} : {radii_i} ({factor_i}), {label_j} : {radii_j} ({factor_j}), {new_factor=}, {thres=}") else : thres = round( (radii_i + radii_j) * factor , 3) - if debug >=2 : print(f"{label_i} : {radii_i}, {label_j} : {radii_j}, {factor}, {thres=}") + # if debug >=2 : print(f"{label_i} : {radii_i}, {label_j} : {radii_j}, {factor}, {thres=}") return thres @@ -368,7 +365,7 @@ def check_neighboring_atoms_mconnec (idx, group, metal, debug): return isremoved ####################################################### -def coordination_correction_for_nonhaptic(group: object, debug: int=1): +def coordination_correction_for_nonhaptic(group: object, debug: int=0): if debug > 0: print("Entering COORD_CORR_NONHAPTIC:") if not hasattr(group,"metals"): group.get_connected_metals() @@ -376,20 +373,21 @@ def coordination_correction_for_nonhaptic(group: object, debug: int=1): ## First Correction (former verify_connectivity) conn_idx = [] for idx, atom in enumerate(group.atoms): - if debug > 0: print(f"\tmconnec={atom.mconnec} in atom idx={idx}, label={atom.label}") + if debug > 0: print(f"\tCoordinating atom label={atom.label} with mconnec={atom.mconnec}, group index {idx}") isremoved = False ## Now there is an extra loop for each metal of the group. For bridging ligands for met in group.metals: if isremoved: continue lig = group.get_parent("ligand") ligand_idx = atom.get_parent_index("ligand") - if debug > 0: print(f"\tevaluating coordination with metal \n{met}") - isadded, newlab, newcoord = add_atom(lig.labels, lig.coord, ligand_idx, lig, list([met]), "H", debug=2) + if debug > 0: print(f"\tevaluating coordination with metal {met.label}") + if debug > 1: print(f"\n{met}") + isadded, newlab, newcoord = add_atom(lig.labels, lig.coord, ligand_idx, lig, list([met]), "H", debug=debug) if isadded: - if debug > 0: print(f"\tconnectivity verified for atom with label {atom.label} and ligand index {ligand_idx}") + if debug > 0: print(f"\tconnectivity verified for atom {atom.label} with ligand index {ligand_idx}") conn_idx.append(idx) else: - if debug > 0: print(f"\tcorrecting mconnec of atom with label {atom.label} and ligand index {ligand_idx}") + if debug > 0: print(f"\tcorrecting mconnec of atom {atom.label} with ligand index {ligand_idx}") isremoved = True ### Reset Connectivity of the atom and the parents atom.reset_mconnec(met, debug=debug) @@ -404,26 +402,27 @@ def coordination_correction_for_nonhaptic(group: object, debug: int=1): ####################################################### def coordination_correction_for_haptic (group: object, debug: int=0): + if debug > 0: print("Entering COORD_CORR_HAPTIC:") ratio_list = [] for idx, atom in enumerate(group.atoms): metal = atom.get_closest_metal() dist = get_dist(atom.coord, metal.coord) thres = get_thres_from_two_atoms(metal.label, atom.label, debug=debug) ratio_list.append(round(dist/thres,3)) - if debug >= 1 : + if debug >= 2 : print(f"\tAtom {idx} :", atom.label, f"\tMetal :", metal.label, "\tdistance :", round(dist, 3), "\tthres :", thres) std_dev = round(np.std(ratio_list), 3) - if debug >= 1 : print(f"{ratio_list=} {std_dev=}") + if debug >= 2 : print(f"\t{ratio_list=} {std_dev=}") conn_idx = [] for idx, (atom, ratio) in enumerate(zip(group.atoms, ratio_list)) : if atom.label == "H" : - if debug >=1 : print("\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to H") + if debug >=1 : print(f"\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to H") if debug >=1 : print(atom.label) atom.reset_mconnec(metal, debug=debug) elif std_dev > 0.05 and ratio > 0.9 : - if debug >=1 : print("\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to the long distance") + if debug >=1 : print(f"\t!!! Wrong metal-coordination assignment for Atom", idx, atom.label , get_dist(atom.coord, metal.coord), "due to the long distance") if debug >=1 : print(atom.label) atom.reset_mconnec(metal, debug=debug) else : diff --git a/cell2mol/spin.py b/cell2mol/spin.py index e3d377ddb..385b57d55 100644 --- a/cell2mol/spin.py +++ b/cell2mol/spin.py @@ -35,21 +35,23 @@ def assign_spin_metal (metal:object, debug: int=0) -> None: ramdom_forest = pickle.load(open(path_rf, 'rb')) predictions = ramdom_forest.predict(feature) spin_rf = predictions[0] + print(f"ASSIGN_SPIN_METAL: Spin multiplicity of the metal {metal.label} is predicted as {spin_rf} using Random Forest model") return spin_rf else : - print("Error: Spin multiplicity could not be assigned to the metal with valence electrons: ", valence_elec) + print("ASSIGN_SPIN_METAL: Error! Spin multiplicity could not be assigned to the metal with valence electrons: ", valence_elec) return None else : # 4d and 5d transition metals if valence_elec % 2 == 0: return 1 else: return 2 ####################################################### -def assign_spin_complexes (mol:object) -> None: +def assign_spin_complexes (mol:object, debug: int=0) -> None: """ Assigns spin multiplicity of the transition metal complexes. """ for metal in mol.metals: - if not hasattr(metal,"spin"): metal.get_spin() + if not hasattr(metal,"spin"): metal.get_spin(debug=debug) metals_spin = [metal.spin for metal in mol.metals] + if debug >=2: print(f"ASSIGN_SPIN_COMPLEXES: {metals_spin=}") if any(ligand.is_nitrosyl for ligand in mol.ligands): return None else : @@ -70,32 +72,32 @@ def generate_feature_vector (metal: object, target_prop: str, debug: int = 0) -> Returns: feature (np.ndarray): feature vector """ - if debug >=1: print(f"******Generating feature vector for {metal.label}") + if debug > 1: print(f"GENERATE_feature_vector: {metal.label}") elem_nr = elemdatabase.elementnr[metal.label] m_ox = metal.charge valence_elec = metal.get_valence_elec(metal.charge) - if debug >=1: print(f"{elem_nr=} {m_ox=} {valence_elec=}") + if debug > 1: print(f"GENERATE_feature_vector: {elem_nr=} {m_ox=} {valence_elec=}") coord_group = metal.get_connected_groups() coord_nr = metal.coord_nr geom_nr = make_geom_list()[metal.coord_geometry] - if debug >=1: print(f"{metal.coord_nr=} {metal.coord_geometry=} {geom_nr=}") + if debug > 1: print(f"GENERATE_feature_vector: {metal.coord_nr=} {metal.coord_geometry=} {geom_nr=}") rel_metal_radius = metal.rel_metal_radius - if debug >=1: print(f"{metal.rel_metal_radius=}") + if debug > 1: print(f"GENERATE_feature_vector: {metal.rel_metal_radius=}") coord_hapticty = [ group.is_haptic for group in coord_group ] if any(coord_hapticty) : hapticity = 1 else : hapticity = 0 - if debug >=1: print(f"{hapticity=}") + if debug > 1: print(f"GENERATE_feature_vector: {hapticity=}") if target_prop == "m_ox": feature = np.array([[elem_nr, coord_nr, geom_nr, rel_metal_radius, hapticity]]) - if debug >=1: print(f"{feature=}") + if debug > 1: print(f"GENERATE_feature_vector: {feature=}") elif target_prop == "spin": feature = np.array([[elem_nr, m_ox, valence_elec, coord_nr, geom_nr, rel_metal_radius, hapticity]]) - if debug >=1: print(f"{feature=}") + if debug > 1: print(f"GENERATE_feature_vector: {feature=}") return feature diff --git a/cell2mol/test/AFIBAU/Cell_AFIBAU.cell b/cell2mol/test/AFIBAU/Cell_AFIBAU.cell index 17eb1837793a8fe416dd0054a26386769751670d..49f88a25be3b135251170083eda47a4a612b9956 100644 GIT binary patch delta 3661 zcmds4%}*0S6yI6uwshTEfm$i6S*S{@F(z=pL=sEnAj-vqiD3`S>mc9!kZ?bdRF!|dCcH*e;>_nY_T z&Co>uO1gg_1yX#fDCJ7+NC_$ToJSbr?|y|nlK%**9rFm4;5hvLSgL~Y*PiNREW&YI zQISBY3vi?lfMcIi@I04536ru?XSPgMv5K)i{50>0qla%iF&>l?oew7yy1JCQfTFAG z)K{pwlrSkP6&%@AU42ulIKt}AfwCJXIj-v)`P?F(-}rM@omlYTR*WVVyq`PxpR=&n zAE-eyQE}!d=p?2E;jv4i2;(RGhmzE(ZmtSD=P&Q<#9TfsK)MOz&mbs3+$4=|*83v> zeQXg=1JGocS(2oVb}PDtj(*oHv~jyLY8#|A3)#`x)aDRdm_Xxk@q!unAI%JSI5Q%Y zs^K;fx1A{5CY=d`3e-I)btzjb454y6_y8?El6+t*#3D%@mr?yw>AV@2!FGm=IyEWb z=0j7HyXHIidvyrs$M@Sk7JK>a9EI0o{){Mm-ff`0+~8N28+PMXf?FwCZYWbf@Jq7@ zr{TqXQQurHWEqvwT&t1%l#B1oX1hT7R3JfOSAbHB_!dpa0{Nuk0&*%z`vqiZ&D2e$ zV74p5ral8@?}jky+V#6g{^<3)+89t*8~32q#$an0CtjR@YtcYwur9wW%qipwu|dRc zIHr{<8;Tp7=>#xbU2Lqp3?yHT1mg%JIqjH$sXJ{jv>Q(7>RK?gnNFNe)wPjBSY2EU zt)tPNHqaOz4XVSVd(rS{xv3Z$|5ct*40&O1RVbntLp}btzqcr%-ro+-f&$S%iU_Wja+?A)Dh& jVv&Pb-8edUO~$w6dR#_d7?`B{WHsHl52gF|uf+cWY3PPg delta 4409 zcmeHLUuYaf7{A%w+uhvVUiOmg?cVj&G|}@~5hO2)Vw2i{scFC$AB-3OL8S!FV8Itl zyhu+MwIb$aRDv}^^D4#a^g)E$hZeN@EJ{&)P!SaLtx$9>H{UNK4!INrq4Z&nAK!dC zv-5qw{l4GauWuhae)8B#hjpxu-ElhEj@$9h`0g6}MR;re#BTN^fA9V<=DQYaIez(- zxY3?zWHK4sPMF(6PGT{?Yhx_2VRK;1!sf!}x&Ekp!byAr1DMMJ<$((17O-jBtBBb_ zppg7ZFbx3>1C8*NbAD62@R>hlvHjWsFTENMw2$C`J=8s50|z9V16$T5n+u!gHt2u~ z3}7w?lm{x1zdRuARmAKdP)L3yn1+CcfkuQp;2Flh``phJmM1fr#VhjX!O8FWOC2{( z=g<3c42b#jxi1e}Pk+QKe^e&K{GR;jJK0({9AkX)-muSBKc{FhM$&ca?=tGw+N_AZZS*=Pz9)(&+xbQg^%+$ z?h7x9=|}T3j4gL#v!|^x%De``qD(e2pwR<1my+kf=yhCB_|-IiU;Oz&P-NFwItWJH84wx2Nm`($XMRck6tTT>-DhU6F)t*Mdc zzp@@yovS<;?VMgz{*8?b<$p_|z@#-U*o>Xa_1nGXZR#6zolzn(i#_R#?Iw75Eha+#?D1=ViY#mA|kgkOnp0-kYSM= zyX%1{SGaKepQr174u|5OMf^?j7n2%IpqI@wnN~X(^)J>dVHG1!#B;C3 zQUG6iJ^pv9<8<~!cO+u=L}gO|3n_qq>^7(u$E#!fmeK0%(7r_#X$vCQrmSwCUSxHr zcN{z*rEjAx1-HCV{a@18;YV++E{N9d>SlwIVc84WTU7b6pnq-R!uF&0p*r(LJS&+=~oy<+6sqdigM z9oeij@^1kk3ty;qEuyq!31~$F$=jYEShgS^IMn-2 -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21 -idx=0 N Number of bonds : 2 -N N : 0 , C C : 2 , 1.5 -BOND CREATED 0 0 2 1.5 N C -N N : 0 , C C : 4 , 1.5 -BOND CREATED 0 0 4 1.5 N C -BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)] -idx=1 N Number of bonds : 3 -N N : 1 , C C : 2 , 1.5 -BOND CREATED 1 1 2 1.5 N C -N N : 1 , C C : 6 , 1.5 -BOND CREATED 1 1 6 1.5 N C -N N : 1 , C C : 8 , 1.0 -BOND CREATED 1 1 8 1.0 N C -BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.5, 1.378), ('N', 'C', 1.0, 1.491)] -idx=2 C Number of bonds : 3 -N N : 0 , C C : 2 , 1.5 -BOND CREATED 2 2 0 1.5 C N -N N : 1 , C C : 2 , 1.5 -BOND CREATED 2 2 1 1.5 C N -C C : 2 , H H : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C H -BONDS [('C', 'N', 1.5, 1.327), ('C', 'N', 1.5, 1.34), ('C', 'H', 1.0, 0.93)] -idx=3 H Number of bonds : 1 -C C : 2 , H H : 3 , 1.0 -BOND CREATED 3 3 2 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=4 C Number of bonds : 3 -N N : 0 , C C : 4 , 1.5 -BOND CREATED 4 4 0 1.5 C N -C C : 4 , H H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C C : 4 , C C : 6 , 1.5 -BOND CREATED 4 4 6 1.5 C C -BONDS [('C', 'N', 1.5, 1.375), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)] -idx=5 H Number of bonds : 1 -C C : 4 , H H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=6 C Number of bonds : 3 -N N : 1 , C C : 6 , 1.5 -BOND CREATED 6 6 1 1.5 C N -C C : 4 , C C : 6 , 1.5 -BOND CREATED 6 6 4 1.5 C C -C C : 6 , H H : 7 , 1.0 -BOND CREATED 6 6 7 1.0 C H -BONDS [('C', 'N', 1.5, 1.378), ('C', 'C', 1.5, 1.352), ('C', 'H', 1.0, 0.93)] -idx=7 H Number of bonds : 1 -C C : 6 , H H : 7 , 1.0 -BOND CREATED 7 7 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=8 C Number of bonds : 4 -N N : 1 , C C : 8 , 1.0 -BOND CREATED 8 8 1 1.0 C N -C C : 8 , C C : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C C -C C : 8 , C C : 13 , 1.0 -BOND CREATED 8 8 13 1.0 C C -C C : 8 , C C : 17 , 1.0 -BOND CREATED 8 8 17 1.0 C C -BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)] -idx=9 C Number of bonds : 4 -C C : 8 , C C : 9 , 1.0 -BOND CREATED 9 9 8 1.0 C C -C C : 9 , H H : 10 , 1.0 -BOND CREATED 9 9 10 1.0 C H -C C : 9 , H H : 11 , 1.0 -BOND CREATED 9 9 11 1.0 C H -C C : 9 , H H : 12 , 1.0 -BOND CREATED 9 9 12 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)] -idx=10 H Number of bonds : 1 -C C : 9 , H H : 10 , 1.0 -BOND CREATED 10 10 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=11 H Number of bonds : 1 -C C : 9 , H H : 11 , 1.0 -BOND CREATED 11 11 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=12 H Number of bonds : 1 -C C : 9 , H H : 12 , 1.0 -BOND CREATED 12 12 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=13 C Number of bonds : 4 -C C : 8 , C C : 13 , 1.0 -BOND CREATED 13 13 8 1.0 C C -C C : 13 , H H : 14 , 1.0 -BOND CREATED 13 13 14 1.0 C H -C C : 13 , H H : 15 , 1.0 -BOND CREATED 13 13 15 1.0 C H -C C : 13 , H H : 16 , 1.0 -BOND CREATED 13 13 16 1.0 C H -BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)] -idx=14 H Number of bonds : 1 -C C : 13 , H H : 14 , 1.0 -BOND CREATED 14 14 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=15 H Number of bonds : 1 -C C : 13 , H H : 15 , 1.0 -BOND CREATED 15 15 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=16 H Number of bonds : 1 -C C : 13 , H H : 16 , 1.0 -BOND CREATED 16 16 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=17 C Number of bonds : 4 -C C : 8 , C C : 17 , 1.0 -BOND CREATED 17 17 8 1.0 C C -C C : 17 , H H : 18 , 1.0 -BOND CREATED 17 17 18 1.0 C H -C C : 17 , H H : 19 , 1.0 -BOND CREATED 17 17 19 1.0 C H -C C : 17 , H H : 20 , 1.0 -BOND CREATED 17 17 20 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=18 H Number of bonds : 1 -C C : 17 , H H : 18 , 1.0 -BOND CREATED 18 18 17 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=19 H Number of bonds : 1 -C C : 17 , H H : 19 , 1.0 -BOND CREATED 19 19 17 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=20 H Number of bonds : 1 -C C : 17 , H H : 20 , 1.0 -BOND CREATED 20 20 17 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27 -idx=0 Si Number of bonds : 4 -Si Si : 0 , N N : 2 , 1.0 -BOND CREATED 0 0 2 1.0 Si N -Si Si : 0 , C C : 3 , 1.0 -BOND CREATED 0 0 3 1.0 Si C -Si Si : 0 , C C : 7 , 1.0 -BOND CREATED 0 0 7 1.0 Si C -Si Si : 0 , C C : 11 , 1.0 -BOND CREATED 0 0 11 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895), ('Si', 'C', 1.0, 1.876)] -idx=1 Si Number of bonds : 4 -Si Si : 1 , N N : 2 , 1.0 -BOND CREATED 1 1 2 1.0 Si N -Si Si : 1 , C C : 15 , 1.0 -BOND CREATED 1 1 15 1.0 Si C -Si Si : 1 , C C : 19 , 1.0 -BOND CREATED 1 1 19 1.0 Si C -Si Si : 1 , C C : 23 , 1.0 -BOND CREATED 1 1 23 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.882), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.887)] -idx=2 N Number of bonds : 2 -Si Si : 0 , N N : 2 , 1.0 -BOND CREATED 2 2 0 1.0 N Si -Si Si : 1 , N N : 2 , 1.0 -BOND CREATED 2 2 1 1.0 N Si -BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)] -idx=3 C Number of bonds : 4 -Si Si : 0 , C C : 3 , 1.0 -BOND CREATED 3 3 0 1.0 C Si -C C : 3 , H H : 4 , 1.0 -BOND CREATED 3 3 4 1.0 C H -C C : 3 , H H : 5 , 1.0 -BOND CREATED 3 3 5 1.0 C H -C C : 3 , H H : 6 , 1.0 -BOND CREATED 3 3 6 1.0 C H -BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)] -idx=4 H Number of bonds : 1 -C C : 3 , H H : 4 , 1.0 -BOND CREATED 4 4 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=5 H Number of bonds : 1 -C C : 3 , H H : 5 , 1.0 -BOND CREATED 5 5 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=6 H Number of bonds : 1 -C C : 3 , H H : 6 , 1.0 -BOND CREATED 6 6 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=7 C Number of bonds : 4 -Si Si : 0 , C C : 7 , 1.0 -BOND CREATED 7 7 0 1.0 C Si -C C : 7 , H H : 8 , 1.0 -BOND CREATED 7 7 8 1.0 C H -C C : 7 , H H : 9 , 1.0 -BOND CREATED 7 7 9 1.0 C H -C C : 7 , H H : 10 , 1.0 -BOND CREATED 7 7 10 1.0 C H -BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=8 H Number of bonds : 1 -C C : 7 , H H : 8 , 1.0 -BOND CREATED 8 8 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=9 H Number of bonds : 1 -C C : 7 , H H : 9 , 1.0 -BOND CREATED 9 9 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=10 H Number of bonds : 1 -C C : 7 , H H : 10 , 1.0 -BOND CREATED 10 10 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=11 C Number of bonds : 4 -Si Si : 0 , C C : 11 , 1.0 -BOND CREATED 11 11 0 1.0 C Si -C C : 11 , H H : 12 , 1.0 -BOND CREATED 11 11 12 1.0 C H -C C : 11 , H H : 13 , 1.0 -BOND CREATED 11 11 13 1.0 C H -C C : 11 , H H : 14 , 1.0 -BOND CREATED 11 11 14 1.0 C H -BONDS [('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=12 H Number of bonds : 1 -C C : 11 , H H : 12 , 1.0 -BOND CREATED 12 12 11 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=13 H Number of bonds : 1 -C C : 11 , H H : 13 , 1.0 -BOND CREATED 13 13 11 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=14 H Number of bonds : 1 -C C : 11 , H H : 14 , 1.0 -BOND CREATED 14 14 11 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=15 C Number of bonds : 4 -Si Si : 1 , C C : 15 , 1.0 -BOND CREATED 15 15 1 1.0 C Si -C C : 15 , H H : 16 , 1.0 -BOND CREATED 15 15 16 1.0 C H -C C : 15 , H H : 17 , 1.0 -BOND CREATED 15 15 17 1.0 C H -C C : 15 , H H : 18 , 1.0 -BOND CREATED 15 15 18 1.0 C H -BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)] -idx=16 H Number of bonds : 1 -C C : 15 , H H : 16 , 1.0 -BOND CREATED 16 16 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=17 H Number of bonds : 1 -C C : 15 , H H : 17 , 1.0 -BOND CREATED 17 17 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=18 H Number of bonds : 1 -C C : 15 , H H : 18 , 1.0 -BOND CREATED 18 18 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=19 C Number of bonds : 4 -Si Si : 1 , C C : 19 , 1.0 -BOND CREATED 19 19 1 1.0 C Si -C C : 19 , H H : 20 , 1.0 -BOND CREATED 19 19 20 1.0 C H -C C : 19 , H H : 21 , 1.0 -BOND CREATED 19 19 21 1.0 C H -C C : 19 , H H : 22 , 1.0 -BOND CREATED 19 19 22 1.0 C H -BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=20 H Number of bonds : 1 -C C : 19 , H H : 20 , 1.0 -BOND CREATED 20 20 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=21 H Number of bonds : 1 -C C : 19 , H H : 21 , 1.0 -BOND CREATED 21 21 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=22 H Number of bonds : 1 -C C : 19 , H H : 22 , 1.0 -BOND CREATED 22 22 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=23 C Number of bonds : 4 -Si Si : 1 , C C : 23 , 1.0 -BOND CREATED 23 23 1 1.0 C Si -C C : 23 , H H : 24 , 1.0 -BOND CREATED 23 23 24 1.0 C H -C C : 23 , H H : 25 , 1.0 -BOND CREATED 23 23 25 1.0 C H -C C : 23 , H H : 26 , 1.0 -BOND CREATED 23 23 26 1.0 C H -BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958)] -idx=24 H Number of bonds : 1 -C C : 23 , H H : 24 , 1.0 -BOND CREATED 24 24 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=25 H Number of bonds : 1 -C C : 23 , H H : 25 , 1.0 -BOND CREATED 25 25 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=26 H Number of bonds : 1 -C C : 23 , H H : 26 , 1.0 -BOND CREATED 26 26 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.958)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21 -idx=0 N Number of bonds : 2 -N N : 0 , C C : 2 , 1.5 -BOND CREATED 0 0 2 1.5 N C -N N : 0 , C C : 4 , 1.5 -BOND CREATED 0 0 4 1.5 N C -BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)] -idx=1 N Number of bonds : 3 -N N : 1 , C C : 2 , 1.5 -BOND CREATED 1 1 2 1.5 N C -N N : 1 , C C : 6 , 1.5 -BOND CREATED 1 1 6 1.5 N C -N N : 1 , C C : 8 , 1.0 -BOND CREATED 1 1 8 1.0 N C -BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.5, 1.378), ('N', 'C', 1.0, 1.491)] -idx=2 C Number of bonds : 3 -N N : 0 , C C : 2 , 1.5 -BOND CREATED 2 2 0 1.5 C N -N N : 1 , C C : 2 , 1.5 -BOND CREATED 2 2 1 1.5 C N -C C : 2 , H H : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C H -BONDS [('C', 'N', 1.5, 1.327), ('C', 'N', 1.5, 1.34), ('C', 'H', 1.0, 0.93)] -idx=3 H Number of bonds : 1 -C C : 2 , H H : 3 , 1.0 -BOND CREATED 3 3 2 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=4 C Number of bonds : 3 -N N : 0 , C C : 4 , 1.5 -BOND CREATED 4 4 0 1.5 C N -C C : 4 , H H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C C : 4 , C C : 6 , 1.5 -BOND CREATED 4 4 6 1.5 C C -BONDS [('C', 'N', 1.5, 1.375), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)] -idx=5 H Number of bonds : 1 -C C : 4 , H H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=6 C Number of bonds : 3 -N N : 1 , C C : 6 , 1.5 -BOND CREATED 6 6 1 1.5 C N -C C : 4 , C C : 6 , 1.5 -BOND CREATED 6 6 4 1.5 C C -C C : 6 , H H : 7 , 1.0 -BOND CREATED 6 6 7 1.0 C H -BONDS [('C', 'N', 1.5, 1.378), ('C', 'C', 1.5, 1.352), ('C', 'H', 1.0, 0.93)] -idx=7 H Number of bonds : 1 -C C : 6 , H H : 7 , 1.0 -BOND CREATED 7 7 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=8 C Number of bonds : 4 -N N : 1 , C C : 8 , 1.0 -BOND CREATED 8 8 1 1.0 C N -C C : 8 , C C : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C C -C C : 8 , C C : 13 , 1.0 -BOND CREATED 8 8 13 1.0 C C -C C : 8 , C C : 17 , 1.0 -BOND CREATED 8 8 17 1.0 C C -BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)] -idx=9 C Number of bonds : 4 -C C : 8 , C C : 9 , 1.0 -BOND CREATED 9 9 8 1.0 C C -C C : 9 , H H : 10 , 1.0 -BOND CREATED 9 9 10 1.0 C H -C C : 9 , H H : 11 , 1.0 -BOND CREATED 9 9 11 1.0 C H -C C : 9 , H H : 12 , 1.0 -BOND CREATED 9 9 12 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)] -idx=10 H Number of bonds : 1 -C C : 9 , H H : 10 , 1.0 -BOND CREATED 10 10 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=11 H Number of bonds : 1 -C C : 9 , H H : 11 , 1.0 -BOND CREATED 11 11 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=12 H Number of bonds : 1 -C C : 9 , H H : 12 , 1.0 -BOND CREATED 12 12 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=13 C Number of bonds : 4 -C C : 8 , C C : 13 , 1.0 -BOND CREATED 13 13 8 1.0 C C -C C : 13 , H H : 14 , 1.0 -BOND CREATED 13 13 14 1.0 C H -C C : 13 , H H : 15 , 1.0 -BOND CREATED 13 13 15 1.0 C H -C C : 13 , H H : 16 , 1.0 -BOND CREATED 13 13 16 1.0 C H -BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)] -idx=14 H Number of bonds : 1 -C C : 13 , H H : 14 , 1.0 -BOND CREATED 14 14 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=15 H Number of bonds : 1 -C C : 13 , H H : 15 , 1.0 -BOND CREATED 15 15 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=16 H Number of bonds : 1 -C C : 13 , H H : 16 , 1.0 -BOND CREATED 16 16 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=17 C Number of bonds : 4 -C C : 8 , C C : 17 , 1.0 -BOND CREATED 17 17 8 1.0 C C -C C : 17 , H H : 18 , 1.0 -BOND CREATED 17 17 18 1.0 C H -C C : 17 , H H : 19 , 1.0 -BOND CREATED 17 17 19 1.0 C H -C C : 17 , H H : 20 , 1.0 -BOND CREATED 17 17 20 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=18 H Number of bonds : 1 -C C : 17 , H H : 18 , 1.0 -BOND CREATED 18 18 17 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=19 H Number of bonds : 1 -C C : 17 , H H : 19 , 1.0 -BOND CREATED 19 19 17 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=20 H Number of bonds : 1 -C C : 17 , H H : 20 , 1.0 -BOND CREATED 20 20 17 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27 -idx=0 Si Number of bonds : 4 -Si Si : 0 , N N : 2 , 1.0 -BOND CREATED 0 0 2 1.0 Si N -Si Si : 0 , C C : 3 , 1.0 -BOND CREATED 0 0 3 1.0 Si C -Si Si : 0 , C C : 7 , 1.0 -BOND CREATED 0 0 7 1.0 Si C -Si Si : 0 , C C : 11 , 1.0 -BOND CREATED 0 0 11 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895), ('Si', 'C', 1.0, 1.876)] -idx=1 Si Number of bonds : 4 -Si Si : 1 , N N : 2 , 1.0 -BOND CREATED 1 1 2 1.0 Si N -Si Si : 1 , C C : 15 , 1.0 -BOND CREATED 1 1 15 1.0 Si C -Si Si : 1 , C C : 19 , 1.0 -BOND CREATED 1 1 19 1.0 Si C -Si Si : 1 , C C : 23 , 1.0 -BOND CREATED 1 1 23 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.882), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.887)] -idx=2 N Number of bonds : 2 -Si Si : 0 , N N : 2 , 1.0 -BOND CREATED 2 2 0 1.0 N Si -Si Si : 1 , N N : 2 , 1.0 -BOND CREATED 2 2 1 1.0 N Si -BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)] -idx=3 C Number of bonds : 4 -Si Si : 0 , C C : 3 , 1.0 -BOND CREATED 3 3 0 1.0 C Si -C C : 3 , H H : 4 , 1.0 -BOND CREATED 3 3 4 1.0 C H -C C : 3 , H H : 5 , 1.0 -BOND CREATED 3 3 5 1.0 C H -C C : 3 , H H : 6 , 1.0 -BOND CREATED 3 3 6 1.0 C H -BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)] -idx=4 H Number of bonds : 1 -C C : 3 , H H : 4 , 1.0 -BOND CREATED 4 4 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=5 H Number of bonds : 1 -C C : 3 , H H : 5 , 1.0 -BOND CREATED 5 5 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=6 H Number of bonds : 1 -C C : 3 , H H : 6 , 1.0 -BOND CREATED 6 6 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=7 C Number of bonds : 4 -Si Si : 0 , C C : 7 , 1.0 -BOND CREATED 7 7 0 1.0 C Si -C C : 7 , H H : 8 , 1.0 -BOND CREATED 7 7 8 1.0 C H -C C : 7 , H H : 9 , 1.0 -BOND CREATED 7 7 9 1.0 C H -C C : 7 , H H : 10 , 1.0 -BOND CREATED 7 7 10 1.0 C H -BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=8 H Number of bonds : 1 -C C : 7 , H H : 8 , 1.0 -BOND CREATED 8 8 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=9 H Number of bonds : 1 -C C : 7 , H H : 9 , 1.0 -BOND CREATED 9 9 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=10 H Number of bonds : 1 -C C : 7 , H H : 10 , 1.0 -BOND CREATED 10 10 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=11 C Number of bonds : 4 -Si Si : 0 , C C : 11 , 1.0 -BOND CREATED 11 11 0 1.0 C Si -C C : 11 , H H : 12 , 1.0 -BOND CREATED 11 11 12 1.0 C H -C C : 11 , H H : 13 , 1.0 -BOND CREATED 11 11 13 1.0 C H -C C : 11 , H H : 14 , 1.0 -BOND CREATED 11 11 14 1.0 C H -BONDS [('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=12 H Number of bonds : 1 -C C : 11 , H H : 12 , 1.0 -BOND CREATED 12 12 11 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=13 H Number of bonds : 1 -C C : 11 , H H : 13 , 1.0 -BOND CREATED 13 13 11 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=14 H Number of bonds : 1 -C C : 11 , H H : 14 , 1.0 -BOND CREATED 14 14 11 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=15 C Number of bonds : 4 -Si Si : 1 , C C : 15 , 1.0 -BOND CREATED 15 15 1 1.0 C Si -C C : 15 , H H : 16 , 1.0 -BOND CREATED 15 15 16 1.0 C H -C C : 15 , H H : 17 , 1.0 -BOND CREATED 15 15 17 1.0 C H -C C : 15 , H H : 18 , 1.0 -BOND CREATED 15 15 18 1.0 C H -BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961)] -idx=16 H Number of bonds : 1 -C C : 15 , H H : 16 , 1.0 -BOND CREATED 16 16 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=17 H Number of bonds : 1 -C C : 15 , H H : 17 , 1.0 -BOND CREATED 17 17 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=18 H Number of bonds : 1 -C C : 15 , H H : 18 , 1.0 -BOND CREATED 18 18 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=19 C Number of bonds : 4 -Si Si : 1 , C C : 19 , 1.0 -BOND CREATED 19 19 1 1.0 C Si -C C : 19 , H H : 20 , 1.0 -BOND CREATED 19 19 20 1.0 C H -C C : 19 , H H : 21 , 1.0 -BOND CREATED 19 19 21 1.0 C H -C C : 19 , H H : 22 , 1.0 -BOND CREATED 19 19 22 1.0 C H -BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=20 H Number of bonds : 1 -C C : 19 , H H : 20 , 1.0 -BOND CREATED 20 20 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=21 H Number of bonds : 1 -C C : 19 , H H : 21 , 1.0 -BOND CREATED 21 21 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=22 H Number of bonds : 1 -C C : 19 , H H : 22 , 1.0 -BOND CREATED 22 22 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=23 C Number of bonds : 4 -Si Si : 1 , C C : 23 , 1.0 -BOND CREATED 23 23 1 1.0 C Si -C C : 23 , H H : 24 , 1.0 -BOND CREATED 23 23 24 1.0 C H -C C : 23 , H H : 25 , 1.0 -BOND CREATED 23 23 25 1.0 C H -C C : 23 , H H : 26 , 1.0 -BOND CREATED 23 23 26 1.0 C H -BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958)] -idx=24 H Number of bonds : 1 -C C : 23 , H H : 24 , 1.0 -BOND CREATED 24 24 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=25 H Number of bonds : 1 -C C : 23 , H H : 25 , 1.0 -BOND CREATED 25 25 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=26 H Number of bonds : 1 -C C : 23 , H H : 26 , 1.0 -BOND CREATED 26 26 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.958)] -0 N -N C 1.5 -0 2 -N C 1.5 -0 4 -N Fe 0.5 -1 N -N C 1.5 -1 2 -N C 1.5 -1 6 -N C 1.0 -1 8 -2 C -C N 1.5 -2 0 -C N 1.5 -2 1 -C H 1.0 -2 3 -3 H -H C 1.0 -3 2 -4 C -C N 1.5 -4 0 -C H 1.0 -4 5 -C C 1.5 -4 6 -5 H -H C 1.0 -5 4 -6 C -C N 1.5 -6 1 -C C 1.5 -6 4 -C H 1.0 -6 7 -7 H -H C 1.0 -7 6 -8 C -C N 1.0 -8 1 -C C 1.0 -8 9 -C C 1.0 -8 13 -C C 1.0 -8 17 -9 C -C C 1.0 -9 8 -C H 1.0 -9 10 -C H 1.0 -9 11 -C H 1.0 -9 12 -10 H -H C 1.0 -10 9 -11 H -H C 1.0 -11 9 -12 H -H C 1.0 -12 9 -13 C -C C 1.0 -13 8 -C H 1.0 -13 14 -C H 1.0 -13 15 -C H 1.0 -13 16 -14 H -H C 1.0 -14 13 -15 H -H C 1.0 -15 13 -16 H -H C 1.0 -16 13 -17 C -C C 1.0 -17 8 -C H 1.0 -17 18 -C H 1.0 -17 19 -C H 1.0 -17 20 -18 H -H C 1.0 -18 17 -19 H -H C 1.0 -19 17 -20 H -H C 1.0 -20 17 - -0 Si -Si N 1.0 -0 2 -Si C 1.0 -0 3 -Si C 1.0 -0 7 -Si C 1.0 -0 11 -1 Si -Si N 1.0 -1 2 -Si C 1.0 -1 15 -Si C 1.0 -1 19 -Si C 1.0 -1 23 -2 N -N Si 1.0 -2 0 -N Si 1.0 -2 1 -N Fe 0.5 -3 C -C Si 1.0 -3 0 -C H 1.0 -3 4 -C H 1.0 -3 5 -C H 1.0 -3 6 -4 H -H C 1.0 -4 3 -5 H -H C 1.0 -5 3 -6 H -H C 1.0 -6 3 -7 C -C Si 1.0 -7 0 -C H 1.0 -7 8 -C H 1.0 -7 9 -C H 1.0 -7 10 -8 H -H C 1.0 -8 7 -9 H -H C 1.0 -9 7 -10 H -H C 1.0 -10 7 -11 C -C Si 1.0 -11 0 -C H 1.0 -11 12 -C H 1.0 -11 13 -C H 1.0 -11 14 -12 H -H C 1.0 -12 11 -13 H -H C 1.0 -13 11 -14 H -H C 1.0 -14 11 -15 C -C Si 1.0 -15 1 -C H 1.0 -15 16 -C H 1.0 -15 17 -C H 1.0 -15 18 -16 H -H C 1.0 -16 15 -17 H -H C 1.0 -17 15 -18 H -H C 1.0 -18 15 -19 C -C Si 1.0 -19 1 -C H 1.0 -19 20 -C H 1.0 -19 21 -C H 1.0 -19 22 -20 H -H C 1.0 -20 19 -21 H -H C 1.0 -21 19 -22 H -H C 1.0 -22 19 -23 C -C Si 1.0 -23 1 -C H 1.0 -23 24 -C H 1.0 -23 25 -C H 1.0 -23 26 -24 H -H C 1.0 -24 23 -25 H -H C 1.0 -25 23 -26 H -H C 1.0 -26 23 - -0 N -N C 1.5 -0 2 -N C 1.5 -0 4 -N Fe 0.5 -1 N -N C 1.5 -1 2 -N C 1.5 -1 6 -N C 1.0 -1 8 -2 C -C N 1.5 -2 0 -C N 1.5 -2 1 -C H 1.0 -2 3 -3 H -H C 1.0 -3 2 -4 C -C N 1.5 -4 0 -C H 1.0 -4 5 -C C 1.5 -4 6 -5 H -H C 1.0 -5 4 -6 C -C N 1.5 -6 1 -C C 1.5 -6 4 -C H 1.0 -6 7 -7 H -H C 1.0 -7 6 -8 C -C N 1.0 -8 1 -C C 1.0 -8 9 -C C 1.0 -8 13 -C C 1.0 -8 17 -9 C -C C 1.0 -9 8 -C H 1.0 -9 10 -C H 1.0 -9 11 -C H 1.0 -9 12 -10 H -H C 1.0 -10 9 -11 H -H C 1.0 -11 9 -12 H -H C 1.0 -12 9 -13 C -C C 1.0 -13 8 -C H 1.0 -13 14 -C H 1.0 -13 15 -C H 1.0 -13 16 -14 H -H C 1.0 -14 13 -15 H -H C 1.0 -15 13 -16 H -H C 1.0 -16 13 -17 C -C C 1.0 -17 8 -C H 1.0 -17 18 -C H 1.0 -17 19 -C H 1.0 -17 20 -18 H -H C 1.0 -18 17 -19 H -H C 1.0 -19 17 -20 H -H C 1.0 -20 17 - -0 Si -Si N 1.0 -0 2 -Si C 1.0 -0 3 -Si C 1.0 -0 7 -Si C 1.0 -0 11 -1 Si -Si N 1.0 -1 2 -Si C 1.0 -1 15 -Si C 1.0 -1 19 -Si C 1.0 -1 23 -2 N -N Si 1.0 -2 0 -N Si 1.0 -2 1 -N Fe 0.5 -3 C -C Si 1.0 -3 0 -C H 1.0 -3 4 -C H 1.0 -3 5 -C H 1.0 -3 6 -4 H -H C 1.0 -4 3 -5 H -H C 1.0 -5 3 -6 H -H C 1.0 -6 3 -7 C -C Si 1.0 -7 0 -C H 1.0 -7 8 -C H 1.0 -7 9 -C H 1.0 -7 10 -8 H -H C 1.0 -8 7 -9 H -H C 1.0 -9 7 -10 H -H C 1.0 -10 7 -11 C -C Si 1.0 -11 0 -C H 1.0 -11 12 -C H 1.0 -11 13 -C H 1.0 -11 14 -12 H -H C 1.0 -12 11 -13 H -H C 1.0 -13 11 -14 H -H C 1.0 -14 11 -15 C -C Si 1.0 -15 1 -C H 1.0 -15 16 -C H 1.0 -15 17 -C H 1.0 -15 18 -16 H -H C 1.0 -16 15 -17 H -H C 1.0 -17 15 -18 H -H C 1.0 -18 15 -19 C -C Si 1.0 -19 1 -C H 1.0 -19 20 -C H 1.0 -19 21 -C H 1.0 -19 22 -20 H -H C 1.0 -20 19 -21 H -H C 1.0 -21 19 -22 H -H C 1.0 -22 19 -23 C -C Si 1.0 -23 1 -C H 1.0 -23 24 -C H 1.0 -23 25 -C H 1.0 -23 26 -24 H -H C 1.0 -24 23 -25 H -H C 1.0 -25 23 -26 H -H C 1.0 -26 23 - +CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand' CELL.CREATE_BONDS: Creating Bonds for molecule H60-C26-N6-Si4-Fe - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21 -idx=0 N Number of bonds : 3 -N N : 0 , C C : 2 , 1.5 -BOND CREATED 0 0 2 1.5 N C -N N : 0 , C C : 4 , 1.0 -BOND CREATED 0 0 4 1.0 N C -N N : 0 , C C : 11 , 1.5 -BOND CREATED 0 0 11 1.5 N C -BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.0, 1.491), ('N', 'C', 1.5, 1.378)] -idx=1 N Number of bonds : 2 -N N : 1 , C C : 2 , 1.5 -BOND CREATED 1 1 2 1.5 N C -N N : 1 , C C : 18 , 1.5 -BOND CREATED 1 1 18 1.5 N C -BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)] -idx=2 C Number of bonds : 3 -N N : 0 , C C : 2 , 1.5 -BOND CREATED 2 2 0 1.5 C N -N N : 1 , C C : 2 , 1.5 -BOND CREATED 2 2 1 1.5 C N -C C : 2 , H H : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C H -BONDS [('C', 'N', 1.5, 1.34), ('C', 'N', 1.5, 1.327), ('C', 'H', 1.0, 0.93)] -idx=3 H Number of bonds : 1 -C C : 2 , H H : 3 , 1.0 -BOND CREATED 3 3 2 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=4 C Number of bonds : 4 -N N : 0 , C C : 4 , 1.0 -BOND CREATED 4 4 0 1.0 C N -C C : 4 , C C : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C C -C C : 4 , C C : 8 , 1.0 -BOND CREATED 4 4 8 1.0 C C -C C : 4 , C C : 14 , 1.0 -BOND CREATED 4 4 14 1.0 C C -BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)] -idx=5 C Number of bonds : 4 -C C : 4 , C C : 5 , 1.0 -BOND CREATED 5 5 4 1.0 C C -C C : 5 , H H : 6 , 1.0 -BOND CREATED 5 5 6 1.0 C H -C C : 5 , H H : 7 , 1.0 -BOND CREATED 5 5 7 1.0 C H -C C : 5 , H H : 17 , 1.0 -BOND CREATED 5 5 17 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)] -idx=6 H Number of bonds : 1 -C C : 5 , H H : 6 , 1.0 -BOND CREATED 6 6 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=7 H Number of bonds : 1 -C C : 5 , H H : 7 , 1.0 -BOND CREATED 7 7 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=8 C Number of bonds : 4 -C C : 4 , C C : 8 , 1.0 -BOND CREATED 8 8 4 1.0 C C -C C : 8 , H H : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C H -C C : 8 , H H : 10 , 1.0 -BOND CREATED 8 8 10 1.0 C H -C C : 8 , H H : 12 , 1.0 -BOND CREATED 8 8 12 1.0 C H -BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)] -idx=9 H Number of bonds : 1 -C C : 8 , H H : 9 , 1.0 -BOND CREATED 9 9 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=10 H Number of bonds : 1 -C C : 8 , H H : 10 , 1.0 -BOND CREATED 10 10 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=11 C Number of bonds : 3 -N N : 0 , C C : 11 , 1.5 -BOND CREATED 11 11 0 1.5 C N -C C : 11 , H H : 13 , 1.0 -BOND CREATED 11 11 13 1.0 C H -C C : 11 , C C : 18 , 1.5 -BOND CREATED 11 11 18 1.5 C C -BONDS [('C', 'N', 1.5, 1.378), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)] -idx=12 H Number of bonds : 1 -C C : 8 , H H : 12 , 1.0 -BOND CREATED 12 12 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=13 H Number of bonds : 1 -C C : 11 , H H : 13 , 1.0 -BOND CREATED 13 13 11 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=14 C Number of bonds : 4 -C C : 4 , C C : 14 , 1.0 -BOND CREATED 14 14 4 1.0 C C -C C : 14 , H H : 15 , 1.0 -BOND CREATED 14 14 15 1.0 C H -C C : 14 , H H : 16 , 1.0 -BOND CREATED 14 14 16 1.0 C H -C C : 14 , H H : 19 , 1.0 -BOND CREATED 14 14 19 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=15 H Number of bonds : 1 -C C : 14 , H H : 15 , 1.0 -BOND CREATED 15 15 14 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=16 H Number of bonds : 1 -C C : 14 , H H : 16 , 1.0 -BOND CREATED 16 16 14 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=17 H Number of bonds : 1 -C C : 5 , H H : 17 , 1.0 -BOND CREATED 17 17 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=18 C Number of bonds : 3 -N N : 1 , C C : 18 , 1.5 -BOND CREATED 18 18 1 1.5 C N -C C : 11 , C C : 18 , 1.5 -BOND CREATED 18 18 11 1.5 C C -C C : 18 , H H : 20 , 1.0 -BOND CREATED 18 18 20 1.0 C H -BONDS [('C', 'N', 1.5, 1.375), ('C', 'C', 1.5, 1.352), ('C', 'H', 1.0, 0.93)] -idx=19 H Number of bonds : 1 -C C : 14 , H H : 19 , 1.0 -BOND CREATED 19 19 14 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=20 H Number of bonds : 1 -C C : 18 , H H : 20 , 1.0 -BOND CREATED 20 20 18 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27 -idx=0 H Number of bonds : 1 -H H : 0 , C C : 4 , 1.0 -BOND CREATED 0 0 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=1 Si Number of bonds : 4 -Si Si : 1 , N N : 3 , 1.0 -BOND CREATED 1 1 3 1.0 Si N -Si Si : 1 , C C : 4 , 1.0 -BOND CREATED 1 1 4 1.0 Si C -Si Si : 1 , C C : 5 , 1.0 -BOND CREATED 1 1 5 1.0 Si C -Si Si : 1 , C C : 9 , 1.0 -BOND CREATED 1 1 9 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.876), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895)] -idx=2 Si Number of bonds : 4 -Si Si : 2 , N N : 3 , 1.0 -BOND CREATED 2 2 3 1.0 Si N -Si Si : 2 , C C : 15 , 1.0 -BOND CREATED 2 2 15 1.0 Si C -Si Si : 2 , C C : 19 , 1.0 -BOND CREATED 2 2 19 1.0 Si C -Si Si : 2 , C C : 23 , 1.0 -BOND CREATED 2 2 23 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.887), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.882)] -idx=3 N Number of bonds : 2 -Si Si : 1 , N N : 3 , 1.0 -BOND CREATED 3 3 1 1.0 N Si -Si Si : 2 , N N : 3 , 1.0 -BOND CREATED 3 3 2 1.0 N Si -BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)] -idx=4 C Number of bonds : 4 -H H : 0 , C C : 4 , 1.0 -BOND CREATED 4 4 0 1.0 C H -Si Si : 1 , C C : 4 , 1.0 -BOND CREATED 4 4 1 1.0 C Si -C C : 4 , H H : 12 , 1.0 -BOND CREATED 4 4 12 1.0 C H -C C : 4 , H H : 24 , 1.0 -BOND CREATED 4 4 24 1.0 C H -BONDS [('C', 'H', 1.0, 0.959), ('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=5 C Number of bonds : 4 -Si Si : 1 , C C : 5 , 1.0 -BOND CREATED 5 5 1 1.0 C Si -C C : 5 , H H : 6 , 1.0 -BOND CREATED 5 5 6 1.0 C H -C C : 5 , H H : 8 , 1.0 -BOND CREATED 5 5 8 1.0 C H -C C : 5 , H H : 13 , 1.0 -BOND CREATED 5 5 13 1.0 C H -BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=6 H Number of bonds : 1 -C C : 5 , H H : 6 , 1.0 -BOND CREATED 6 6 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=7 H Number of bonds : 1 -H H : 7 , C C : 9 , 1.0 -BOND CREATED 7 7 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=8 H Number of bonds : 1 -C C : 5 , H H : 8 , 1.0 -BOND CREATED 8 8 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=9 C Number of bonds : 4 -Si Si : 1 , C C : 9 , 1.0 -BOND CREATED 9 9 1 1.0 C Si -H H : 7 , C C : 9 , 1.0 -BOND CREATED 9 9 7 1.0 C H -C C : 9 , H H : 10 , 1.0 -BOND CREATED 9 9 10 1.0 C H -C C : 9 , H H : 11 , 1.0 -BOND CREATED 9 9 11 1.0 C H -BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=10 H Number of bonds : 1 -C C : 9 , H H : 10 , 1.0 -BOND CREATED 10 10 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=11 H Number of bonds : 1 -C C : 9 , H H : 11 , 1.0 -BOND CREATED 11 11 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=12 H Number of bonds : 1 -C C : 4 , H H : 12 , 1.0 -BOND CREATED 12 12 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=13 H Number of bonds : 1 -C C : 5 , H H : 13 , 1.0 -BOND CREATED 13 13 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=14 H Number of bonds : 1 -H H : 14 , C C : 15 , 1.0 -BOND CREATED 14 14 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=15 C Number of bonds : 4 -Si Si : 2 , C C : 15 , 1.0 -BOND CREATED 15 15 2 1.0 C Si -H H : 14 , C C : 15 , 1.0 -BOND CREATED 15 15 14 1.0 C H -C C : 15 , H H : 16 , 1.0 -BOND CREATED 15 15 16 1.0 C H -C C : 15 , H H : 18 , 1.0 -BOND CREATED 15 15 18 1.0 C H -BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958), ('C', 'H', 1.0, 0.96)] -idx=16 H Number of bonds : 1 -C C : 15 , H H : 16 , 1.0 -BOND CREATED 16 16 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.958)] -idx=17 H Number of bonds : 1 -H H : 17 , C C : 23 , 1.0 -BOND CREATED 17 17 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=18 H Number of bonds : 1 -C C : 15 , H H : 18 , 1.0 -BOND CREATED 18 18 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=19 C Number of bonds : 4 -Si Si : 2 , C C : 19 , 1.0 -BOND CREATED 19 19 2 1.0 C Si -C C : 19 , H H : 20 , 1.0 -BOND CREATED 19 19 20 1.0 C H -C C : 19 , H H : 21 , 1.0 -BOND CREATED 19 19 21 1.0 C H -C C : 19 , H H : 22 , 1.0 -BOND CREATED 19 19 22 1.0 C H -BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=20 H Number of bonds : 1 -C C : 19 , H H : 20 , 1.0 -BOND CREATED 20 20 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=21 H Number of bonds : 1 -C C : 19 , H H : 21 , 1.0 -BOND CREATED 21 21 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=22 H Number of bonds : 1 -C C : 19 , H H : 22 , 1.0 -BOND CREATED 22 22 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=23 C Number of bonds : 4 -Si Si : 2 , C C : 23 , 1.0 -BOND CREATED 23 23 2 1.0 C Si -H H : 17 , C C : 23 , 1.0 -BOND CREATED 23 23 17 1.0 C H -C C : 23 , H H : 25 , 1.0 -BOND CREATED 23 23 25 1.0 C H -C C : 23 , H H : 26 , 1.0 -BOND CREATED 23 23 26 1.0 C H -BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)] -idx=24 H Number of bonds : 1 -C C : 4 , H H : 24 , 1.0 -BOND CREATED 24 24 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=25 H Number of bonds : 1 -C C : 23 , H H : 25 , 1.0 -BOND CREATED 25 25 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=26 H Number of bonds : 1 -C C : 23 , H H : 26 , 1.0 -BOND CREATED 26 26 23 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 21 21 -idx=0 H Number of bonds : 1 -H H : 0 , C C : 19 , 1.0 -BOND CREATED 0 0 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=1 N Number of bonds : 3 -N N : 1 , C C : 3 , 1.5 -BOND CREATED 1 1 3 1.5 N C -N N : 1 , C C : 5 , 1.0 -BOND CREATED 1 1 5 1.0 N C -N N : 1 , C C : 12 , 1.5 -BOND CREATED 1 1 12 1.5 N C -BONDS [('N', 'C', 1.5, 1.34), ('N', 'C', 1.0, 1.491), ('N', 'C', 1.5, 1.378)] -idx=2 N Number of bonds : 2 -N N : 2 , C C : 3 , 1.5 -BOND CREATED 2 2 3 1.5 N C -N N : 2 , C C : 19 , 1.5 -BOND CREATED 2 2 19 1.5 N C -BONDS [('N', 'C', 1.5, 1.327), ('N', 'C', 1.5, 1.375)] -idx=3 C Number of bonds : 3 -N N : 1 , C C : 3 , 1.5 -BOND CREATED 3 3 1 1.5 C N -N N : 2 , C C : 3 , 1.5 -BOND CREATED 3 3 2 1.5 C N -C C : 3 , H H : 4 , 1.0 -BOND CREATED 3 3 4 1.0 C H -BONDS [('C', 'N', 1.5, 1.34), ('C', 'N', 1.5, 1.327), ('C', 'H', 1.0, 0.93)] -idx=4 H Number of bonds : 1 -C C : 3 , H H : 4 , 1.0 -BOND CREATED 4 4 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=5 C Number of bonds : 4 -N N : 1 , C C : 5 , 1.0 -BOND CREATED 5 5 1 1.0 C N -C C : 5 , C C : 6 , 1.0 -BOND CREATED 5 5 6 1.0 C C -C C : 5 , C C : 9 , 1.0 -BOND CREATED 5 5 9 1.0 C C -C C : 5 , C C : 15 , 1.0 -BOND CREATED 5 5 15 1.0 C C -BONDS [('C', 'N', 1.0, 1.491), ('C', 'C', 1.0, 1.521), ('C', 'C', 1.0, 1.518), ('C', 'C', 1.0, 1.521)] -idx=6 C Number of bonds : 4 -C C : 5 , C C : 6 , 1.0 -BOND CREATED 6 6 5 1.0 C C -C C : 6 , H H : 7 , 1.0 -BOND CREATED 6 6 7 1.0 C H -C C : 6 , H H : 8 , 1.0 -BOND CREATED 6 6 8 1.0 C H -C C : 6 , H H : 18 , 1.0 -BOND CREATED 6 6 18 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959), ('C', 'H', 1.0, 0.959)] -idx=7 H Number of bonds : 1 -C C : 6 , H H : 7 , 1.0 -BOND CREATED 7 7 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=8 H Number of bonds : 1 -C C : 6 , H H : 8 , 1.0 -BOND CREATED 8 8 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=9 C Number of bonds : 4 -C C : 5 , C C : 9 , 1.0 -BOND CREATED 9 9 5 1.0 C C -C C : 9 , H H : 10 , 1.0 -BOND CREATED 9 9 10 1.0 C H -C C : 9 , H H : 11 , 1.0 -BOND CREATED 9 9 11 1.0 C H -C C : 9 , H H : 13 , 1.0 -BOND CREATED 9 9 13 1.0 C H -BONDS [('C', 'C', 1.0, 1.518), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)] -idx=10 H Number of bonds : 1 -C C : 9 , H H : 10 , 1.0 -BOND CREATED 10 10 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=11 H Number of bonds : 1 -C C : 9 , H H : 11 , 1.0 -BOND CREATED 11 11 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=12 C Number of bonds : 3 -N N : 1 , C C : 12 , 1.5 -BOND CREATED 12 12 1 1.5 C N -C C : 12 , H H : 14 , 1.0 -BOND CREATED 12 12 14 1.0 C H -C C : 12 , C C : 19 , 1.5 -BOND CREATED 12 12 19 1.5 C C -BONDS [('C', 'N', 1.5, 1.378), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.5, 1.352)] -idx=13 H Number of bonds : 1 -C C : 9 , H H : 13 , 1.0 -BOND CREATED 13 13 9 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=14 H Number of bonds : 1 -C C : 12 , H H : 14 , 1.0 -BOND CREATED 14 14 12 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=15 C Number of bonds : 4 -C C : 5 , C C : 15 , 1.0 -BOND CREATED 15 15 5 1.0 C C -C C : 15 , H H : 16 , 1.0 -BOND CREATED 15 15 16 1.0 C H -C C : 15 , H H : 17 , 1.0 -BOND CREATED 15 15 17 1.0 C H -C C : 15 , H H : 20 , 1.0 -BOND CREATED 15 15 20 1.0 C H -BONDS [('C', 'C', 1.0, 1.521), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=16 H Number of bonds : 1 -C C : 15 , H H : 16 , 1.0 -BOND CREATED 16 16 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=17 H Number of bonds : 1 -C C : 15 , H H : 17 , 1.0 -BOND CREATED 17 17 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=18 H Number of bonds : 1 -C C : 6 , H H : 18 , 1.0 -BOND CREATED 18 18 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -idx=19 C Number of bonds : 3 -H H : 0 , C C : 19 , 1.0 -BOND CREATED 19 19 0 1.0 C H -N N : 2 , C C : 19 , 1.5 -BOND CREATED 19 19 2 1.5 C N -C C : 12 , C C : 19 , 1.5 -BOND CREATED 19 19 12 1.5 C C -BONDS [('C', 'H', 1.0, 0.93), ('C', 'N', 1.5, 1.375), ('C', 'C', 1.5, 1.352)] -idx=20 H Number of bonds : 1 -C C : 15 , H H : 20 , 1.0 -BOND CREATED 20 20 15 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 27 27 -idx=0 Si Number of bonds : 4 -Si Si : 0 , N N : 2 , 1.0 -BOND CREATED 0 0 2 1.0 Si N -Si Si : 0 , C C : 3 , 1.0 -BOND CREATED 0 0 3 1.0 Si C -Si Si : 0 , C C : 4 , 1.0 -BOND CREATED 0 0 4 1.0 Si C -Si Si : 0 , C C : 8 , 1.0 -BOND CREATED 0 0 8 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.708), ('Si', 'C', 1.0, 1.876), ('Si', 'C', 1.0, 1.875), ('Si', 'C', 1.0, 1.895)] -idx=1 Si Number of bonds : 4 -Si Si : 1 , N N : 2 , 1.0 -BOND CREATED 1 1 2 1.0 Si N -Si Si : 1 , C C : 14 , 1.0 -BOND CREATED 1 1 14 1.0 Si C -Si Si : 1 , C C : 18 , 1.0 -BOND CREATED 1 1 18 1.0 Si C -Si Si : 1 , C C : 22 , 1.0 -BOND CREATED 1 1 22 1.0 Si C -BONDS [('Si', 'N', 1.0, 1.706), ('Si', 'C', 1.0, 1.887), ('Si', 'C', 1.0, 1.878), ('Si', 'C', 1.0, 1.882)] -idx=2 N Number of bonds : 2 -Si Si : 0 , N N : 2 , 1.0 -BOND CREATED 2 2 0 1.0 N Si -Si Si : 1 , N N : 2 , 1.0 -BOND CREATED 2 2 1 1.0 N Si -BONDS [('N', 'Si', 1.0, 1.708), ('N', 'Si', 1.0, 1.706)] -idx=3 C Number of bonds : 4 -Si Si : 0 , C C : 3 , 1.0 -BOND CREATED 3 3 0 1.0 C Si -C C : 3 , H H : 11 , 1.0 -BOND CREATED 3 3 11 1.0 C H -C C : 3 , H H : 23 , 1.0 -BOND CREATED 3 3 23 1.0 C H -C C : 3 , H H : 26 , 1.0 -BOND CREATED 3 3 26 1.0 C H -BONDS [('C', 'Si', 1.0, 1.876), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.959)] -idx=4 C Number of bonds : 4 -Si Si : 0 , C C : 4 , 1.0 -BOND CREATED 4 4 0 1.0 C Si -C C : 4 , H H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C C : 4 , H H : 7 , 1.0 -BOND CREATED 4 4 7 1.0 C H -C C : 4 , H H : 12 , 1.0 -BOND CREATED 4 4 12 1.0 C H -BONDS [('C', 'Si', 1.0, 1.875), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=5 H Number of bonds : 1 -C C : 4 , H H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=6 H Number of bonds : 1 -H H : 6 , C C : 8 , 1.0 -BOND CREATED 6 6 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=7 H Number of bonds : 1 -C C : 4 , H H : 7 , 1.0 -BOND CREATED 7 7 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=8 C Number of bonds : 4 -Si Si : 0 , C C : 8 , 1.0 -BOND CREATED 8 8 0 1.0 C Si -H H : 6 , C C : 8 , 1.0 -BOND CREATED 8 8 6 1.0 C H -C C : 8 , H H : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C H -C C : 8 , H H : 10 , 1.0 -BOND CREATED 8 8 10 1.0 C H -BONDS [('C', 'Si', 1.0, 1.895), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=9 H Number of bonds : 1 -C C : 8 , H H : 9 , 1.0 -BOND CREATED 9 9 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=10 H Number of bonds : 1 -C C : 8 , H H : 10 , 1.0 -BOND CREATED 10 10 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=11 H Number of bonds : 1 -C C : 3 , H H : 11 , 1.0 -BOND CREATED 11 11 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=12 H Number of bonds : 1 -C C : 4 , H H : 12 , 1.0 -BOND CREATED 12 12 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=13 H Number of bonds : 1 -H H : 13 , C C : 14 , 1.0 -BOND CREATED 13 13 14 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=14 C Number of bonds : 4 -Si Si : 1 , C C : 14 , 1.0 -BOND CREATED 14 14 1 1.0 C Si -H H : 13 , C C : 14 , 1.0 -BOND CREATED 14 14 13 1.0 C H -C C : 14 , H H : 15 , 1.0 -BOND CREATED 14 14 15 1.0 C H -C C : 14 , H H : 17 , 1.0 -BOND CREATED 14 14 17 1.0 C H -BONDS [('C', 'Si', 1.0, 1.887), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.958), ('C', 'H', 1.0, 0.96)] -idx=15 H Number of bonds : 1 -C C : 14 , H H : 15 , 1.0 -BOND CREATED 15 15 14 1.0 H C -BONDS [('H', 'C', 1.0, 0.958)] -idx=16 H Number of bonds : 1 -H H : 16 , C C : 22 , 1.0 -BOND CREATED 16 16 22 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=17 H Number of bonds : 1 -C C : 14 , H H : 17 , 1.0 -BOND CREATED 17 17 14 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=18 C Number of bonds : 4 -Si Si : 1 , C C : 18 , 1.0 -BOND CREATED 18 18 1 1.0 C Si -C C : 18 , H H : 19 , 1.0 -BOND CREATED 18 18 19 1.0 C H -C C : 18 , H H : 20 , 1.0 -BOND CREATED 18 18 20 1.0 C H -C C : 18 , H H : 21 , 1.0 -BOND CREATED 18 18 21 1.0 C H -BONDS [('C', 'Si', 1.0, 1.878), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.96)] -idx=19 H Number of bonds : 1 -C C : 18 , H H : 19 , 1.0 -BOND CREATED 19 19 18 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=20 H Number of bonds : 1 -C C : 18 , H H : 20 , 1.0 -BOND CREATED 20 20 18 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=21 H Number of bonds : 1 -C C : 18 , H H : 21 , 1.0 -BOND CREATED 21 21 18 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=22 C Number of bonds : 4 -Si Si : 1 , C C : 22 , 1.0 -BOND CREATED 22 22 1 1.0 C Si -H H : 16 , C C : 22 , 1.0 -BOND CREATED 22 22 16 1.0 C H -C C : 22 , H H : 24 , 1.0 -BOND CREATED 22 22 24 1.0 C H -C C : 22 , H H : 25 , 1.0 -BOND CREATED 22 22 25 1.0 C H -BONDS [('C', 'Si', 1.0, 1.882), ('C', 'H', 1.0, 0.96), ('C', 'H', 1.0, 0.961), ('C', 'H', 1.0, 0.96)] -idx=23 H Number of bonds : 1 -C C : 3 , H H : 23 , 1.0 -BOND CREATED 23 23 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=24 H Number of bonds : 1 -C C : 22 , H H : 24 , 1.0 -BOND CREATED 24 24 22 1.0 H C -BONDS [('H', 'C', 1.0, 0.961)] -idx=25 H Number of bonds : 1 -C C : 22 , H H : 25 , 1.0 -BOND CREATED 25 25 22 1.0 H C -BONDS [('H', 'C', 1.0, 0.96)] -idx=26 H Number of bonds : 1 -C C : 3 , H H : 26 , 1.0 -BOND CREATED 26 26 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.959)] -0 N -N C 1.5 -0 2 -N C 1.0 -0 4 -N C 1.5 -0 11 -1 N -N C 1.5 -1 2 -N C 1.5 -1 18 -N Fe 0.5 -2 C -C N 1.5 -2 0 -C N 1.5 -2 1 -C H 1.0 -2 3 -3 H -H C 1.0 -3 2 -4 C -C N 1.0 -4 0 -C C 1.0 -4 5 -C C 1.0 -4 8 -C C 1.0 -4 14 -5 C -C C 1.0 -5 4 -C H 1.0 -5 6 -C H 1.0 -5 7 -C H 1.0 -5 17 -6 H -H C 1.0 -6 5 -7 H -H C 1.0 -7 5 -8 C -C C 1.0 -8 4 -C H 1.0 -8 9 -C H 1.0 -8 10 -C H 1.0 -8 12 -9 H -H C 1.0 -9 8 -10 H -H C 1.0 -10 8 -11 C -C N 1.5 -11 0 -C H 1.0 -11 13 -C C 1.5 -11 18 -12 H -H C 1.0 -12 8 -13 H -H C 1.0 -13 11 -14 C -C C 1.0 -14 4 -C H 1.0 -14 15 -C H 1.0 -14 16 -C H 1.0 -14 19 -15 H -H C 1.0 -15 14 -16 H -H C 1.0 -16 14 -17 H -H C 1.0 -17 5 -18 C -C N 1.5 -18 1 -C C 1.5 -18 11 -C H 1.0 -18 20 -19 H -H C 1.0 -19 14 -20 H -H C 1.0 -20 18 - -0 H -H C 1.0 -0 4 -1 Si -Si N 1.0 -1 3 -Si C 1.0 -1 4 -Si C 1.0 -1 5 -Si C 1.0 -1 9 -2 Si -Si N 1.0 -2 3 -Si C 1.0 -2 15 -Si C 1.0 -2 19 -Si C 1.0 -2 23 -3 N -N Si 1.0 -3 1 -N Si 1.0 -3 2 -N Fe 0.5 -4 C -C H 1.0 -4 0 -C Si 1.0 -4 1 -C H 1.0 -4 12 -C H 1.0 -4 24 -5 C -C Si 1.0 -5 1 -C H 1.0 -5 6 -C H 1.0 -5 8 -C H 1.0 -5 13 -6 H -H C 1.0 -6 5 -7 H -H C 1.0 -7 9 -8 H -H C 1.0 -8 5 -9 C -C Si 1.0 -9 1 -C H 1.0 -9 7 -C H 1.0 -9 10 -C H 1.0 -9 11 -10 H -H C 1.0 -10 9 -11 H -H C 1.0 -11 9 -12 H -H C 1.0 -12 4 -13 H -H C 1.0 -13 5 -14 H -H C 1.0 -14 15 -15 C -C Si 1.0 -15 2 -C H 1.0 -15 14 -C H 1.0 -15 16 -C H 1.0 -15 18 -16 H -H C 1.0 -16 15 -17 H -H C 1.0 -17 23 -18 H -H C 1.0 -18 15 -19 C -C Si 1.0 -19 2 -C H 1.0 -19 20 -C H 1.0 -19 21 -C H 1.0 -19 22 -20 H -H C 1.0 -20 19 -21 H -H C 1.0 -21 19 -22 H -H C 1.0 -22 19 -23 C -C Si 1.0 -23 2 -C H 1.0 -23 17 -C H 1.0 -23 25 -C H 1.0 -23 26 -24 H -H C 1.0 -24 4 -25 H -H C 1.0 -25 23 -26 H -H C 1.0 -26 23 - -0 H -H C 1.0 -0 19 -1 N -N C 1.5 -1 3 -N C 1.0 -1 5 -N C 1.5 -1 12 -2 N -N C 1.5 -2 3 -N C 1.5 -2 19 -N Fe 0.5 -3 C -C N 1.5 -3 1 -C N 1.5 -3 2 -C H 1.0 -3 4 -4 H -H C 1.0 -4 3 -5 C -C N 1.0 -5 1 -C C 1.0 -5 6 -C C 1.0 -5 9 -C C 1.0 -5 15 -6 C -C C 1.0 -6 5 -C H 1.0 -6 7 -C H 1.0 -6 8 -C H 1.0 -6 18 -7 H -H C 1.0 -7 6 -8 H -H C 1.0 -8 6 -9 C -C C 1.0 -9 5 -C H 1.0 -9 10 -C H 1.0 -9 11 -C H 1.0 -9 13 -10 H -H C 1.0 -10 9 -11 H -H C 1.0 -11 9 -12 C -C N 1.5 -12 1 -C H 1.0 -12 14 -C C 1.5 -12 19 -13 H -H C 1.0 -13 9 -14 H -H C 1.0 -14 12 -15 C -C C 1.0 -15 5 -C H 1.0 -15 16 -C H 1.0 -15 17 -C H 1.0 -15 20 -16 H -H C 1.0 -16 15 -17 H -H C 1.0 -17 15 -18 H -H C 1.0 -18 6 -19 C -C H 1.0 -19 0 -C N 1.5 -19 2 -C C 1.5 -19 12 -20 H -H C 1.0 -20 15 - -0 Si -Si N 1.0 -0 2 -Si C 1.0 -0 3 -Si C 1.0 -0 4 -Si C 1.0 -0 8 -1 Si -Si N 1.0 -1 2 -Si C 1.0 -1 14 -Si C 1.0 -1 18 -Si C 1.0 -1 22 -2 N -N Si 1.0 -2 0 -N Si 1.0 -2 1 -N Fe 0.5 -3 C -C Si 1.0 -3 0 -C H 1.0 -3 11 -C H 1.0 -3 23 -C H 1.0 -3 26 -4 C -C Si 1.0 -4 0 -C H 1.0 -4 5 -C H 1.0 -4 7 -C H 1.0 -4 12 -5 H -H C 1.0 -5 4 -6 H -H C 1.0 -6 8 -7 H -H C 1.0 -7 4 -8 C -C Si 1.0 -8 0 -C H 1.0 -8 6 -C H 1.0 -8 9 -C H 1.0 -8 10 -9 H -H C 1.0 -9 8 -10 H -H C 1.0 -10 8 -11 H -H C 1.0 -11 3 -12 H -H C 1.0 -12 4 -13 H -H C 1.0 -13 14 -14 C -C Si 1.0 -14 1 -C H 1.0 -14 13 -C H 1.0 -14 15 -C H 1.0 -14 17 -15 H -H C 1.0 -15 14 -16 H -H C 1.0 -16 22 -17 H -H C 1.0 -17 14 -18 C -C Si 1.0 -18 1 -C H 1.0 -18 19 -C H 1.0 -18 20 -C H 1.0 -18 21 -19 H -H C 1.0 -19 18 -20 H -H C 1.0 -20 18 -21 H -H C 1.0 -21 18 -22 C -C Si 1.0 -22 1 -C H 1.0 -22 16 -C H 1.0 -22 24 -C H 1.0 -22 25 -23 H -H C 1.0 -23 3 -24 H -H C 1.0 -24 22 -25 H -H C 1.0 -25 22 -26 H -H C 1.0 -26 3 - +CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='H12-C7-N2', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='H18-C6-N-Si2', specie.subtype='ligand' -Total execution time for Charge Assignment: 0.34 seconds +Total execution time for Charge Assignment: 0.15 seconds Charge Assignment successfully finished. -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -self.coord_nr=4 -N [9.3167019, 2.1183919, 4.3831806] -N [11.924855999999998, 4.5046029, 4.9296399] -N [12.0093553, 2.1183919, 2.8990599] -N [9.4012013, 4.5046029, 2.352600599999999] -symbols=['Fe', 'N', 'N', 'N', 'N'] -positions=[[10.6630286, 3.620332, 3.6411202], [9.3167019, 2.1183919, 4.3831806], [11.924855999999998, 4.5046029, 4.9296399], [12.0093553, 2.1183919, 2.8990599], [9.4012013, 4.5046029, 2.352600599999999]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -Fe [10.6630286, 3.620332, 3.6411202] -N [9.3167019, 2.1183919, 4.3831806] -N [11.924855999999998, 4.5046029, 4.9296399] -N [12.0093553, 2.1183919, 2.8990599] -N [9.4012013, 4.5046029, 2.352600599999999] - -The number of coordinating points (including the mid point of haptic ligands) : 4 -{'Tetrahedral': 2.066, 'Square planar': 24.971, 'Seesaw': 7.573} -The most likely geometry : 'Tetrahedral' with deviation value 2.066 -The type of hapticity : [] - -self.coord_geometry='Tetrahedral' self.geom_deviation=2.066 -[1.439, 1.299, 1.439, 1.299] -1.369 -self.rel_metal_radius=1.037 -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -self.coord_nr=4 -N [3.9377592, -2.1183919, 11.6654211] -N [6.545913200000001, -4.5046029, 12.2118804] -N [6.6304126, -2.1183919, 10.1813004] -N [4.022258600000001, -4.5046029, 9.6348411] -symbols=['Fe', 'N', 'N', 'N', 'N'] -positions=[[5.2840859, -3.620332, 10.9233607], [3.9377592, -2.1183919, 11.6654211], [6.545913200000001, -4.5046029, 12.2118804], [6.6304126, -2.1183919, 10.1813004], [4.022258600000001, -4.5046029, 9.6348411]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -Fe [5.2840859, -3.620332, 10.9233607] -N [3.9377592, -2.1183919, 11.6654211] -N [6.545913200000001, -4.5046029, 12.2118804] -N [6.6304126, -2.1183919, 10.1813004] -N [4.022258600000001, -4.5046029, 9.6348411] +######################################### + Assigning Spin multiplicity +######################################### +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5 +GET_SPIN: Spin multiplicity of the complex H60-C26-N6-Si4-Fe is assigned as 5 -The number of coordinating points (including the mid point of haptic ligands) : 4 -{'Tetrahedral': 2.066, 'Square planar': 24.971, 'Seesaw': 7.573} -The most likely geometry : 'Tetrahedral' with deviation value 2.066 -The type of hapticity : [] +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5 +GET_SPIN: Spin multiplicity of the complex H60-C26-N6-Si4-Fe is assigned as 5 -self.coord_geometry='Tetrahedral' self.geom_deviation=2.066 -[1.439, 1.299, 1.439, 1.299] -1.369 -self.rel_metal_radius=1.037 -Total execution time for Spin Assignment: 0.43 seconds +Total execution time for Spin Assignment: 0.39 seconds SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/AFIBAU/Cell_AFIBAU.cell diff --git a/cell2mol/test/AFUGIS/AFUGIS.cif b/cell2mol/test/AFUGIS/AFUGIS.cif deleted file mode 100644 index ca45a8cb4..000000000 --- a/cell2mol/test/AFUGIS/AFUGIS.cif +++ /dev/null @@ -1,323 +0,0 @@ - -####################################################################### -# -# Cambridge Crystallographic Data Centre -# CCDC -# -####################################################################### -# -# If this CIF has been generated from an entry in the Cambridge -# Structural Database, then it will include bibliographic, chemical, -# crystal, experimental, refinement or atomic coordinate data resulting -# from the CCDC's data processing and validation procedures. -# -####################################################################### - -data_CSD_CIF_AFUGIS -_audit_creation_date 2009-01-29 -_audit_creation_method CSD-ConQuest-V1 -_database_code_CSD AFUGIS -_database_code_depnum_ccdc_archive 'CCDC 701540' -_chemical_formula_sum 'C42 H68 Fe1 N4' -_chemical_formula_moiety -; -C42 H68 Fe1 N4 -; -_journal_coden_Cambridge 4 -_journal_volume 130 -_journal_year 2008 -_journal_page_first 6624 -_journal_name_full 'J.Am.Chem.Soc. ' -loop_ -_publ_author_name -"Ying Yu" -"A.R.Sadique" -"J.M.Smith" -"T.R.Dugan" -"R.E.Cowley" -"W.W.Brennessel" -"C.J.Flaschenriem" -"E.Bill" -"T.R.Cundari" -"P.L.Holland" -_chemical_name_systematic -; -bis(N,N'-bis(2,6-Di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato --N,N')-(N,N'-di-isopropylformamidinato-N,N')-iron(ii) -; -_cell_volume 1966.061 -_exptl_crystal_colour 'red-orange' -_exptl_crystal_density_diffrn 1.157 -_exptl_crystal_description 'block' -_diffrn_ambient_temperature 100.0 -#These two values have been output from a single CSD field. -_refine_ls_R_factor_gt 0.0302 -_refine_ls_wR_factor_gt 0.0302 -_symmetry_cell_setting triclinic -_symmetry_space_group_name_H-M 'P -1' -_symmetry_Int_Tables_number 2 -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,-z -_cell_length_a 10.878(2) -_cell_length_b 12.781(3) -_cell_length_c 15.368(3) -_cell_angle_alpha 98.705(3) -_cell_angle_beta 99.605(3) -_cell_angle_gamma 107.216(3) -_cell_formula_units_Z 2 -loop_ -_atom_type_symbol -_atom_type_radius_bond -C 0.68 -H 0.23 -Fe 1.34 -N 0.68 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Fe1 Fe 0.279895(12) 0.721394(10) 0.735328(8) -N1 N 0.48178(7) 0.76734(7) 0.80425(5) -N2 N 0.40854(7) 0.69876(7) 0.65499(5) -C1 C 0.50969(8) 0.73906(7) 0.72564(6) -H1 H 0.59750 0.74720 0.72000 -C2 C 0.58889(9) 0.81871(8) 0.88475(6) -H2 H 0.66970 0.86180 0.86630 -C3 C 0.54905(10) 0.89927(8) 0.94843(7) -H3 H 0.53350 0.95800 0.91830 -H4 H 0.61990 0.93350 1.00290 -H5 H 0.46800 0.85830 0.96520 -C4 C 0.62037(12) 0.72974(10) 0.93253(8) -H6 H 0.64320 0.67680 0.89030 -H7 H 0.54300 0.68930 0.95340 -H8 H 0.69500 0.76620 0.98440 -C5 C 0.42246(9) 0.65965(8) 0.56376(6) -H9 H 0.35280 0.58480 0.53850 -C6 C 0.39675(11) 0.73846(9) 0.50330(7) -H10 H 0.30850 0.74370 0.50270 -H11 H 0.40210 0.70940 0.44180 -H12 H 0.46310 0.81300 0.52660 -C7 C 0.55560(12) 0.64467(13) 0.55968(8) -H13 H 0.57300 0.59570 0.60000 -H14 H 0.62540 0.71790 0.57880 -H15 H 0.55390 0.61080 0.49770 -N3 N 0.19777(7) 0.84427(6) 0.71331(5) -N4 N 0.14971(7) 0.64034(6) 0.79962(5) -C8 C 0.05910(9) 0.95936(7) 0.77325(6) -C9 C 0.13517(8) 0.87338(7) 0.77403(6) -C10 C 0.13198(8) 0.82253(7) 0.85163(6) -H16 H 0.12650 0.86980 0.90380 -C11 C 0.13537(8) 0.71843(7) 0.86542(5) -C12 C 0.12791(9) 0.69767(7) 0.96239(6) -C13 C 0.11059(12) 1.04902(9) 0.86236(7) -H17 H 0.20630 1.08470 0.87180 -H18 H 0.09100 1.01340 0.91290 -H19 H 0.06710 1.10580 0.85880 -C14 C 0.06438(10) 1.02355(8) 0.69648(6) -H20 H 0.15640 1.06600 0.69860 -H21 H 0.01410 1.07530 0.70350 -H22 H 0.02590 0.97030 0.63830 -C15 C -0.08705(10) 0.89287(10) 0.76553(9) -H23 H -0.09500 0.85540 0.81650 -H24 H -0.12070 0.83660 0.70880 -H25 H -0.13840 0.94430 0.76650 -C16 C 0.2199(1) 0.63178(8) 0.99083(6) -H26 H 0.22390 0.62770 1.05440 -H27 H 0.30860 0.66980 0.98310 -H28 H 0.18570 0.55580 0.95320 -C17 C -0.01330(9) 0.63507(8) 0.96923(6) -H29 H -0.01420 0.63020 1.03220 -H30 H -0.04350 0.55940 0.93140 -H31 H -0.07220 0.67570 0.94850 -C18 C 0.17622(11) 0.80856(8) 1.03380(6) -H32 H 0.18570 0.79230 1.09440 -H33 H 0.11190 0.84810 1.02540 -H34 H 0.26180 0.85570 1.02690 -C19 C 0.22416(8) 0.89639(7) 0.63835(6) -C20 C 0.13747(9) 0.85480(7) 0.55258(6) -C21 C 0.17202(9) 0.90395(8) 0.48100(6) -H35 H 0.11440 0.87660 0.42280 -C22 C 0.28861(10) 0.99177(8) 0.49323(7) -H36 H 0.30980 1.02530 0.44420 -C23 C 0.37424(10) 1.03049(8) 0.57754(7) -H37 H 0.45430 1.09050 0.58550 -C24 C 0.34528(9) 0.98317(7) 0.65101(6) -C25 C 0.00889(9) 0.75851(7) 0.53556(6) -H38 H -0.01060 0.74740 0.59550 -C26 C 0.02251(11) 0.64972(8) 0.48708(7) -H39 H -0.06130 0.58850 0.47650 -H40 H 0.09220 0.63160 0.52470 -H41 H 0.04540 0.65960 0.42910 -C27 C -0.10827(10) 0.78138(9) 0.48104(7) -H42 H -0.19030 0.72210 0.47960 -H43 H -0.09700 0.78280 0.41920 -H44 H -0.11230 0.85390 0.50940 -C28 C 0.44502(9) 1.02840(8) 0.74129(6) -H45 H 0.41470 0.97920 0.78360 -C29 C 0.45496(12) 1.14829(10) 0.78328(8) -H46 H 0.36850 1.14920 0.79300 -H47 H 0.48330 1.19790 0.74240 -H48 H 0.51950 1.17430 0.84120 -C30 C 0.58208(10) 1.02586(9) 0.73160(7) -H49 H 0.57470 0.95100 0.69990 -H50 H 0.64030 1.04370 0.79160 -H51 H 0.61890 1.08120 0.69710 -C31 C 0.08620(8) 0.52236(7) 0.78969(5) -C32 C 0.15931(8) 0.44748(7) 0.79214(6) -C33 C 0.09203(9) 0.33234(7) 0.77899(6) -H52 H 0.14120 0.28210 0.78060 -C34 C -0.04400(9) 0.28996(7) 0.76379(6) -H53 H -0.08760 0.21190 0.75720 -C35 C -0.11607(9) 0.36287(7) 0.75836(6) -H54 H -0.20970 0.33380 0.74700 -C36 C -0.05391(8) 0.47813(7) 0.76923(6) -C37 C 0.30868(9) 0.48541(7) 0.80598(7) -H55 H 0.34290 0.56920 0.82280 -C38 C 0.34632(10) 0.44844(9) 0.71722(8) -H56 H 0.30160 0.47510 0.66880 -H57 H 0.31930 0.36640 0.70170 -H58 H 0.44210 0.48020 0.72440 -C39 C 0.37467(11) 0.44061(9) 0.88161(8) -H59 H 0.47080 0.47030 0.88980 -H60 H 0.34510 0.35850 0.86530 -H61 H 0.35020 0.46440 0.93800 -C40 C -0.13729(8) 0.55160(7) 0.74794(6) -H62 H -0.08970 0.62890 0.78530 -C41 C -0.27546(9) 0.51189(9) 0.76663(7) -H63 H -0.26860 0.50250 0.82920 -H64 H -0.32740 0.44010 0.72540 -H65 H -0.31900 0.56760 0.75730 -C42 C -0.14664(10) 0.55705(9) 0.64817(7) -H66 H -0.05770 0.58000 0.63650 -H67 H -0.18990 0.61160 0.63400 -H68 H -0.19830 0.48300 0.61020 -loop_ -_geom_bond_atom_site_label_1 -_geom_bond_atom_site_label_2 -_geom_bond_distance -_geom_bond_site_symmetry_1 -_geom_bond_site_symmetry_2 -Fe1 N1 2.136 1_555 1_555 -N1 C1 1.318 1_555 1_555 -N2 Fe1 2.067 1_555 1_555 -C1 N2 1.323 1_555 1_555 -H1 C1 0.950 1_555 1_555 -C2 N1 1.463 1_555 1_555 -H2 C2 1.000 1_555 1_555 -C3 C2 1.519 1_555 1_555 -H3 C3 0.980 1_555 1_555 -H4 C3 0.980 1_555 1_555 -H5 C3 0.980 1_555 1_555 -C4 C2 1.533 1_555 1_555 -H6 C4 0.980 1_555 1_555 -H7 C4 0.980 1_555 1_555 -H8 C4 0.979 1_555 1_555 -C5 N2 1.464 1_555 1_555 -H9 C5 1.000 1_555 1_555 -C6 C5 1.523 1_555 1_555 -H10 C6 0.981 1_555 1_555 -H11 C6 0.980 1_555 1_555 -H12 C6 0.980 1_555 1_555 -C7 C5 1.526 1_555 1_555 -H13 C7 0.980 1_555 1_555 -H14 C7 0.980 1_555 1_555 -H15 C7 0.980 1_555 1_555 -N3 Fe1 2.066 1_555 1_555 -N4 Fe1 1.991 1_555 1_555 -C8 C9 1.559 1_555 1_555 -C9 N3 1.315 1_555 1_555 -C10 C9 1.443 1_555 1_555 -H16 C10 0.950 1_555 1_555 -C11 N4 1.372 1_555 1_555 -C12 C11 1.564 1_555 1_555 -C13 C8 1.546 1_555 1_555 -H17 C13 0.981 1_555 1_555 -H18 C13 0.980 1_555 1_555 -H19 C13 0.980 1_555 1_555 -C14 C8 1.535 1_555 1_555 -H20 C14 0.980 1_555 1_555 -H21 C14 0.980 1_555 1_555 -H22 C14 0.980 1_555 1_555 -C15 C8 1.540 1_555 1_555 -H23 C15 0.981 1_555 1_555 -H24 C15 0.979 1_555 1_555 -H25 C15 0.981 1_555 1_555 -C16 C12 1.538 1_555 1_555 -H26 C16 0.981 1_555 1_555 -H27 C16 0.979 1_555 1_555 -H28 C16 0.980 1_555 1_555 -C17 C12 1.537 1_555 1_555 -H29 C17 0.981 1_555 1_555 -H30 C17 0.979 1_555 1_555 -H31 C17 0.980 1_555 1_555 -C18 C12 1.544 1_555 1_555 -H32 C18 0.980 1_555 1_555 -H33 C18 0.980 1_555 1_555 -H34 C18 0.980 1_555 1_555 -C19 N3 1.443 1_555 1_555 -C20 C19 1.409 1_555 1_555 -C21 C20 1.398 1_555 1_555 -H35 C21 0.951 1_555 1_555 -C22 C21 1.385 1_555 1_555 -H36 C22 0.950 1_555 1_555 -C23 C22 1.386 1_555 1_555 -H37 C23 0.950 1_555 1_555 -C24 C19 1.410 1_555 1_555 -C25 C20 1.517 1_555 1_555 -H38 C25 1.000 1_555 1_555 -C26 C25 1.535 1_555 1_555 -H39 C26 0.980 1_555 1_555 -H40 C26 0.980 1_555 1_555 -H41 C26 0.980 1_555 1_555 -C27 C25 1.533 1_555 1_555 -H42 C27 0.979 1_555 1_555 -H43 C27 0.980 1_555 1_555 -H44 C27 0.979 1_555 1_555 -C28 C24 1.523 1_555 1_555 -H45 C28 1.000 1_555 1_555 -C29 C28 1.535 1_555 1_555 -H46 C29 0.980 1_555 1_555 -H47 C29 0.980 1_555 1_555 -H48 C29 0.980 1_555 1_555 -C30 C28 1.532 1_555 1_555 -H49 C30 0.980 1_555 1_555 -H50 C30 0.979 1_555 1_555 -H51 C30 0.979 1_555 1_555 -C31 N4 1.433 1_555 1_555 -C32 C31 1.415 1_555 1_555 -C33 C32 1.402 1_555 1_555 -H52 C33 0.950 1_555 1_555 -C34 C33 1.382 1_555 1_555 -H53 C34 0.951 1_555 1_555 -C35 C34 1.387 1_555 1_555 -H54 C35 0.950 1_555 1_555 -C36 C31 1.420 1_555 1_555 -C37 C32 1.519 1_555 1_555 -H55 C37 1.000 1_555 1_555 -C38 C37 1.535 1_555 1_555 -H56 C38 0.980 1_555 1_555 -H57 C38 0.980 1_555 1_555 -H58 C38 0.980 1_555 1_555 -C39 C37 1.536 1_555 1_555 -H59 C39 0.980 1_555 1_555 -H60 C39 0.980 1_555 1_555 -H61 C39 0.980 1_555 1_555 -C40 C36 1.520 1_555 1_555 -H62 C40 1.000 1_555 1_555 -C41 C40 1.528 1_555 1_555 -H63 C41 0.980 1_555 1_555 -H64 C41 0.980 1_555 1_555 -H65 C41 0.980 1_555 1_555 -C42 C40 1.533 1_555 1_555 -H66 C42 0.980 1_555 1_555 -H67 C42 0.980 1_555 1_555 -H68 C42 0.980 1_555 1_555 -C10 C11 1.389 1_555 1_555 -C23 C24 1.397 1_555 1_555 -C35 C36 1.398 1_555 1_555 -#END diff --git a/cell2mol/test/AFUGIS/AFUGIS.info b/cell2mol/test/AFUGIS/AFUGIS.info deleted file mode 100644 index 9a9d1fd56..000000000 --- a/cell2mol/test/AFUGIS/AFUGIS.info +++ /dev/null @@ -1,384 +0,0 @@ -CIF2CELL 2.0.0 -2024-04-18 18:08 -Output for None (bis(N,N'-bis(2,6-Di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato --N,N')-(N,N'-di-isopropylformamidinato-N,N')-iron(ii)) -CIF file exported from Cambridge Structural Database. -Database reference code: AFUGIS. - BIBLIOGRAPHIC INFORMATION -Ying Yu et al., J.Am.Chem.Soc. 130, 6624- (2008) - INPUT CELL INFORMATION -Symmetry information: -Triclinic crystal system. -Space group number : 2 -Hall symbol : -P 1 -Hermann-Mauguin symbol : P-1 - -Lattice parameters: - a b c - 10.8780000 12.7810000 15.3680000 - alpha beta gamma - 98.7050000 99.6050000 107.2160000 -Representative sites : -Atom x y z -Fe 0.2798950 0.7213940 0.7353280 -N 0.4817800 0.7673400 0.8042500 -N 0.4085400 0.6987600 0.6549900 -C 0.5096900 0.7390600 0.7256400 -H 0.5975000 0.7472000 0.7200000 -C 0.5888900 0.8187100 0.8847500 -H 0.6697000 0.8618000 0.8663000 -C 0.5490500 0.8992700 0.9484300 -H 0.5335000 0.9580000 0.9183000 -H 0.6199000 0.9335000 1.0029000 -H 0.4680000 0.8583000 0.9652000 -C 0.6203700 0.7297400 0.9325300 -H 0.6432000 0.6768000 0.8903000 -H 0.5430000 0.6893000 0.9534000 -H 0.6950000 0.7662000 0.9844000 -C 0.4224600 0.6596500 0.5637600 -H 0.3528000 0.5848000 0.5385000 -C 0.3967500 0.7384600 0.5033000 -H 0.3085000 0.7437000 0.5027000 -H 0.4021000 0.7094000 0.4418000 -H 0.4631000 0.8130000 0.5266000 -C 0.5556000 0.6446700 0.5596800 -H 0.5730000 0.5957000 0.6000000 -H 0.6254000 0.7179000 0.5788000 -H 0.5539000 0.6108000 0.4977000 -N 0.1977700 0.8442700 0.7133100 -N 0.1497100 0.6403400 0.7996200 -C 0.0591000 0.9593600 0.7732500 -C 0.1351700 0.8733800 0.7740300 -C 0.1319800 0.8225300 0.8516300 -H 0.1265000 0.8698000 0.9038000 -C 0.1353700 0.7184300 0.8654200 -C 0.1279100 0.6976700 0.9623900 -C 0.1105900 1.0490200 0.8623600 -H 0.2063000 1.0847000 0.8718000 -H 0.0910000 1.0134000 0.9129000 -H 0.0671000 1.1058000 0.8588000 -C 0.0643800 1.0235500 0.6964800 -H 0.1564000 1.0660000 0.6986000 -H 0.0141000 1.0753000 0.7035000 -H 0.0259000 0.9703000 0.6383000 -C -0.0870500 0.8928700 0.7655300 -H -0.0950000 0.8554000 0.8165000 -H -0.1207000 0.8366000 0.7088000 -H -0.1384000 0.9443000 0.7665000 -C 0.2199000 0.6317800 0.9908300 -H 0.2239000 0.6277000 1.0544000 -H 0.3086000 0.6698000 0.9831000 -H 0.1857000 0.5558000 0.9532000 -C -0.0133000 0.6350700 0.9692300 -H -0.0142000 0.6302000 1.0322000 -H -0.0435000 0.5594000 0.9314000 -H -0.0722000 0.6757000 0.9485000 -C 0.1762200 0.8085600 1.0338000 -H 0.1857000 0.7923000 1.0944000 -H 0.1119000 0.8481000 1.0254000 -H 0.2618000 0.8557000 1.0269000 -C 0.2241600 0.8963900 0.6383500 -C 0.1374700 0.8548000 0.5525800 -C 0.1720200 0.9039500 0.4810000 -H 0.1144000 0.8766000 0.4228000 -C 0.2886100 0.9917700 0.4932300 -H 0.3098000 1.0253000 0.4442000 -C 0.3742400 1.0304900 0.5775400 -H 0.4543000 1.0905000 0.5855000 -C 0.3452800 0.9831700 0.6510100 -C 0.0088900 0.7585100 0.5355600 -H -0.0106000 0.7474000 0.5955000 -C 0.0225100 0.6497200 0.4870800 -H -0.0613000 0.5885000 0.4765000 -H 0.0922000 0.6316000 0.5247000 -H 0.0454000 0.6596000 0.4291000 -C -0.1082700 0.7813800 0.4810400 -H -0.1903000 0.7221000 0.4796000 -H -0.0970000 0.7828000 0.4192000 -H -0.1123000 0.8539000 0.5094000 -C 0.4450200 1.0284000 0.7412900 -H 0.4147000 0.9792000 0.7836000 -C 0.4549600 1.1482900 0.7832800 -H 0.3685000 1.1492000 0.7930000 -H 0.4833000 1.1979000 0.7424000 -H 0.5195000 1.1743000 0.8412000 -C 0.5820800 1.0258600 0.7316000 -H 0.5747000 0.9510000 0.6999000 -H 0.6403000 1.0437000 0.7916000 -H 0.6189000 1.0812000 0.6971000 -C 0.0862000 0.5223600 0.7896900 -C 0.1593100 0.4474800 0.7921400 -C 0.0920300 0.3323400 0.7789900 -H 0.1412000 0.2821000 0.7806000 -C -0.0440000 0.2899600 0.7637900 -H -0.0876000 0.2119000 0.7572000 -C -0.1160700 0.3628700 0.7583600 -H -0.2097000 0.3338000 0.7470000 -C -0.0539100 0.4781300 0.7692300 -C 0.3086800 0.4854100 0.8059800 -H 0.3429000 0.5692000 0.8228000 -C 0.3463200 0.4484400 0.7172200 -H 0.3016000 0.4751000 0.6688000 -H 0.3193000 0.3664000 0.7017000 -H 0.4421000 0.4802000 0.7244000 -C 0.3746700 0.4406100 0.8816100 -H 0.4708000 0.4703000 0.8898000 -H 0.3451000 0.3585000 0.8653000 -H 0.3502000 0.4644000 0.9380000 -C -0.1372900 0.5516000 0.7479400 -H -0.0897000 0.6289000 0.7853000 -C -0.2754600 0.5118900 0.7666300 -H -0.2686000 0.5025000 0.8292000 -H -0.3274000 0.4401000 0.7254000 -H -0.3190000 0.5676000 0.7573000 -C -0.1466400 0.5570500 0.6481700 -H -0.0577000 0.5800000 0.6365000 -H -0.1899000 0.6116000 0.6340000 -H -0.1983000 0.4830000 0.6102000 - - OUTPUT CELL INFORMATION -Symmetry information: -Triclinic crystal system. -Space group number : 2 -Hall symbol : -P 1 -Hermann-Mauguin symbol : P-1 - -Bravais lattice vectors : - 10.8780000 0.0000000 0.0000000 - -3.7828540 12.2083569 0.0000000 - -2.5642244 -3.2295451 14.8043985 -All sites, (cartesian coordinates): -Atom x y z -Fe -1.5697763 6.4322604 10.8860888 -Fe 6.1006980 2.5465513 3.9183098 -N 0.2757902 6.7705989 11.9064375 -N 4.2551314 2.2082128 2.8979610 -N 0.1212497 6.4153917 9.6967330 -N 4.4096719 2.5634201 5.1076655 -C 0.8879480 6.6792211 10.7426637 -C 3.6429737 2.2995906 4.0617348 -H 1.8268149 6.7968117 10.6591669 -H 2.7041067 2.1820000 4.1452316 -C 1.0401875 7.1377638 13.0981916 -C 3.4907341 1.8410479 1.7062069 -H 1.8035454 7.7234070 12.8250504 -H 2.7273762 1.2554047 1.9793481 -C 0.1387715 7.9156116 14.0409357 -C 4.3921502 1.0632001 0.7634628 -H -0.1752884 8.7299146 13.5948792 -H 4.7062100 0.2488972 1.2095194 -H 3.2045418 11.3871354 0.0429328 -H 1.3263798 -2.4083237 14.7614658 -H -0.6309090 7.3612757 14.2892054 -H 5.1618306 1.6175360 0.5151931 -C 1.5966688 5.8972786 13.8055457 -C 2.9342528 3.0815331 0.9988528 -H 2.1535650 5.3873519 13.1803560 -H 2.3773566 3.5914598 1.6240425 -H 0.8545012 5.3361721 14.1145135 -H 3.6764204 3.6426397 0.6898850 -H 2.1375648 6.1748788 14.5734499 -H 2.3933568 2.8039329 0.2309486 -C 0.6545531 6.2325542 8.3461277 -C 3.8763685 2.7462575 6.4582708 -H 0.2447106 5.4003370 7.9721686 -H 4.2862111 3.5784747 6.8322299 -C 0.2317860 7.3899531 7.4510538 -C 4.2991356 1.5888586 7.3533447 -H -0.7464811 7.4558627 7.4421711 -H 5.2774027 1.5229491 7.3622274 -H 0.5576129 7.2337953 6.5405833 -H 3.9733088 1.7450164 8.2638153 -H 0.6118210 8.2247157 7.7959963 -H 3.9191007 0.7540961 7.0084023 -C 2.1699792 6.0628496 8.2857258 -C 2.3609424 2.9159621 6.5186728 -H 2.4411132 5.3347911 8.8826391 -H 2.0898084 3.6440206 5.9217594 -H 2.6032173 6.8951187 8.5687859 -H 1.9277044 2.0836931 6.2356127 -H 2.4385425 5.8495198 7.3681491 -H 2.0923791 3.1292920 7.4362494 -N -2.8714950 8.0034826 10.5601255 -N 7.4024166 0.9753291 4.2442730 -N -2.8441724 5.2350904 11.8378931 -N 7.3750941 3.7437214 2.9665054 -C -4.9690155 9.2149635 11.4475012 -C 9.4999371 -0.2361517 3.3568974 -C -3.8182764 8.1627699 11.4590486 -C 8.3491980 0.8160418 3.3453499 -C -3.8596029 7.2913622 12.6078699 -C 8.3905245 1.6874495 2.1965286 -H -4.2318054 7.6999659 13.3802154 -H 8.7627270 1.2788458 1.4241831 -C -3.4642920 5.9759369 12.8120226 -C 7.9952136 3.0028749 1.9923760 -C -3.7155627 5.4093224 14.2476051 -C 8.2464843 3.5694893 0.5567934 -C -1.1937221 -2.1865769 12.7667211 -C 5.7246437 11.1653886 2.0376774 -H -0.3117672 -1.7814696 12.9064746 -H 4.8426888 10.7602813 1.8979239 -H -1.4016727 -2.7846598 13.5149354 -H 5.9325943 11.7634715 1.2894631 -H -1.8724681 -1.4818892 12.7140174 -H 6.4033897 10.4607009 2.0903811 -C -1.1746916 -1.9618068 10.3109675 -C 5.7056132 10.9406185 4.4934310 -H -0.3397163 -1.4504087 10.3423528 -H 4.8706380 10.4292204 4.4620457 -H -1.9354010 -1.3526957 10.4148944 -H 6.4663226 10.3315074 4.3895042 -H -5.0255074 9.7843500 9.4496476 -H 9.5564291 -0.8055383 5.3547509 -C 4.5904826 8.4281619 11.3332112 -C -0.0595609 0.5506498 3.4711873 -H 4.5150475 7.8061049 12.0877914 -H 0.0158741 1.1727069 2.7166071 -H 4.5827675 7.9244098 10.4933577 -H -0.0518459 1.0544020 4.3110408 -H 3.8348578 9.0529050 11.3475715 -H 0.6960638 -0.0740933 3.4568271 -C -2.5385698 4.5130655 14.6686422 -C 7.0694914 4.4657462 0.1357563 -H -0.0784070 7.4874983 0.8053593 -H 4.6093287 1.4913134 13.9990392 -H -1.6976938 5.0021916 14.5542042 -H 6.2286154 3.9766201 0.2501943 -H -2.5266843 3.7070023 14.1115527 -H 7.0576060 5.2718094 0.6928459 -C 5.8456223 4.6229892 14.3488672 -C -1.3147007 4.3558226 0.4555313 -H 8.2570098 7.5897151 0.4767016 -H -3.7260882 1.3890966 14.3276969 -H 5.9003599 3.8213565 13.7888168 -H -1.3694382 5.1574552 1.0155817 -H 5.1043671 5.1859632 14.0419720 -H -0.5734455 3.7928486 0.7624265 -C -1.2284140 9.7620304 0.5003887 -C 5.7593356 -0.7832187 14.3040098 -H -1.2191734 9.3678121 1.3975352 -H 5.7500950 -0.3890004 13.4068633 -H -2.0561215 10.2718770 0.3760317 -H 6.5870432 -1.2930653 14.4283668 -H -0.4581054 10.3598162 0.3982383 -H 4.9890270 -1.3810045 14.4061602 -C -2.5893726 8.8818689 9.4503878 -C 7.1202943 0.0969429 5.3540107 -C -3.1551240 8.6511214 8.1806145 -C 7.6860457 0.3276903 6.6237840 -C -2.7816692 9.4823330 7.1209157 -C 7.3125908 -0.5035212 7.6834828 -H -3.1557607 9.3363939 6.2592997 -H 7.6866823 -0.3575822 8.5450988 -C -1.8769739 10.5149735 7.3019735 -C 6.4078955 -1.5361618 7.5024250 -H 2.1352697 -1.1256925 6.5761138 -H 2.3956519 10.1045042 8.2282847 -C 2.4747013 -1.4929587 8.5501323 -C 2.0562203 10.4717704 6.2542662 -H 3.0981737 -0.7860424 8.6679753 -H 1.4327479 9.7648541 6.1364232 -C -1.6325684 9.9004240 9.6378115 -C 6.1634900 -0.9216123 5.1665870 -C -4.1459232 7.5305456 7.9286437 -C 8.6768448 1.4482662 6.8757548 -H 6.4083925 7.2013318 8.8160193 -H -1.8774709 1.7774799 5.9883792 -C -3.4619145 6.3589668 7.2109264 -C 7.9928361 2.6198450 7.5934721 -H 6.7631161 5.6457398 7.0542959 -H -2.2321945 3.3330720 7.7501026 -H -2.7317475 6.0162559 7.7678679 -H 7.2626691 2.9625559 7.0365306 -H -3.1016180 6.6668344 6.3525674 -H 7.6325396 2.3119774 8.4518311 -C 5.5108980 7.9858255 7.1215079 -C -0.9799764 0.9929862 7.6828907 -H 4.8465157 7.2667646 7.1001895 -H -0.3155941 1.7120471 7.7042090 -H 5.7866930 8.2028764 6.2060039 -H -1.2557714 0.7759353 8.5983947 -H 5.1200057 8.7795856 7.5413606 -H -0.5890841 0.1992261 7.2630379 -C 2.8326606 -2.0473122 10.9743526 -C 1.6982610 11.0261239 3.8300459 -H -1.2023902 9.4237515 11.6007267 -H 5.7333119 -0.4449397 3.2036718 -C 2.3795898 -0.7192609 11.5959893 -C 2.1513319 9.6980726 3.2084092 -H 1.4107112 -0.7395424 11.7398880 -H 3.1202104 9.7183542 3.0645105 -H 2.6050304 0.0184195 10.9907855 -H 1.9258912 8.9603922 3.8136131 -H 2.8347440 -0.5887768 12.4534600 -H 1.6961777 9.5675885 2.3509385 -C 4.3580551 -2.0470271 10.8308980 -C 0.1728666 11.0258388 3.9735006 -H 0.8593918 9.3497887 10.3615985 -H 3.6715298 -0.3709770 4.4428000 -H 4.7700326 -2.0230027 11.7191619 -H -0.2391110 11.0018145 3.0852367 -H 4.6377056 -1.2599973 10.3201462 -H -0.1067840 10.2388091 4.4842523 -C -3.0632704 3.8268178 11.6908855 -C 7.5941920 5.1519939 3.1135131 -C -1.9910020 2.9047436 11.7271562 -C 6.5219237 6.0740681 3.0772423 -C -2.2535965 1.5415420 11.5324784 -C 6.7845182 7.4372698 3.2719201 -H -1.5328031 0.9229945 11.5563135 -H 6.0637247 8.0558172 3.2480850 -C 7.3439627 1.0732409 11.3074515 -C -2.8130411 7.9055708 3.4969470 -H 7.1818697 0.1415392 11.2098906 -H -2.6509481 8.8372725 3.5945080 -C 6.2981011 1.9808886 11.2270637 -C -1.7671795 6.9979231 3.5773349 -H 5.4186911 1.6626793 11.0588857 -H -0.8877695 7.3161324 3.7455128 -C 6.5103927 3.3529187 11.3879875 -C -1.9794711 5.6258931 3.4164110 -C -0.5451277 3.3231097 11.9320491 -C 5.0760493 5.6557020 2.8723494 -H -0.5329781 4.2917270 12.1810591 -H 5.0638998 4.6870847 2.6233394 -C 0.2317729 3.1584212 10.6180107 -C 4.2991487 5.8203905 4.1863878 -H -0.2313824 3.6402706 9.9011817 -H 4.7623040 5.3385412 4.9032168 -H 0.2879914 2.2069701 10.3882464 -H 4.2429302 6.7718416 4.4161521 -H 1.1351132 3.5229705 10.7243063 -H 3.3958085 5.4558413 4.0800922 -C 0.1482511 2.5319248 13.0517058 -C 4.3826705 6.4468869 1.7526927 -H 1.0606393 2.8679410 13.1729538 -H 3.4702823 6.1108708 1.6314447 -H 0.1790213 1.5821705 12.8102460 -H 4.3519004 7.3966412 1.9941525 -H -0.3525243 2.6402476 13.8865258 -H 4.8834459 6.3385641 0.9178727 -C 5.3800511 4.3186237 11.0728018 -C -0.8491295 4.6601881 3.7315967 -H 5.5095211 5.1416738 11.6258942 -H -0.9785995 3.8371379 3.1785044 -C 3.9793296 3.7734696 11.3494960 -C 0.5515920 5.2053421 3.4549025 -H 3.9290302 3.4567605 12.2758072 -H 0.6018914 5.5220512 2.5285913 -H 3.7916204 3.0301858 10.7391107 -H 0.7393012 5.9486259 4.0652878 -H 3.3188829 4.4837288 11.2113710 -H 1.2120387 4.4950829 3.5930275 -C 5.5135579 4.7073709 9.5957670 -C -0.9826363 4.2714408 5.2086315 -H 6.4241553 5.0252415 9.4229997 -H -1.8932336 3.9535702 5.3813989 -H 4.8729560 5.4190994 9.3859887 -H -0.3420344 3.5597123 5.4184099 -H 5.3290844 3.9259679 9.0336440 -H -0.7981628 5.0528438 5.7707545 - -Unit cell volume : 1966.0612199 A^3 -Unit cell density : 0.6966479 u/A^3 = 7.8065464 g/cm^3 diff --git a/cell2mol/test/AFUGIS/Cell_AFUGIS.cell b/cell2mol/test/AFUGIS/Cell_AFUGIS.cell deleted file mode 100644 index d29292be2d149c95aff298539502e2b45f6c8c58..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2849438 zcmeFa2S60b@;FS+Ip>@e0}4jm1%we=K`cf0pL-}ig(4c^u4ZcTMpS65Y6^>ppdkjfGl6BomO8EO%{m>8$n z_?Qk6F=5HcyktR!6#huCOkh7#FjZieAv>OzlpGx&C&-ZO)S)w=Qzj+w1X1D{vdQDZ zTV6}Wg~jp&88U8OLn!Y-@FFHGoEMWU7zqtXcmak6;=Y0?Rs1hQ+(QthmLc9x5Tzca z2LIH*yW-dX>V3=oZQV!r0KMS*TK=`P_x<~}=TT9Ch}s& zQe5i`d*Z@>b>Lw%S8t4QXoRjU#gz&f>V0hg5sIrCc<@H^g&s7Tb9-C*%ZQvS6xUE& zxAfAGEQ)J;OK(}qDL$cAmv(cAIjKc)#dF3^Y$5@cDX!5X^=1>F zIEw4wE$0dq#iMbT#bx>!?y$Z~P%5SQ?xyQeR z;@VtvS(Czvr8rwZc^`fBb|zu%P4^<1#4g@co@8H6w*e`jHjZge3ZoQfk-jTBMQL|N9+L31sW$_Z0}C`*4lcc?)bYW6z4-(Y;69PDHNwPb-Zix*ZZXL59!TW zQ3n$#uI}<%T^6kB2b`}-NR2M3CDgK$hR^T3)SKeUZTomPVel7<)A)9k_5NiC2wJ@7 z4DZoXLMX0w#?}uX+s}j<3m&%K(rYL|OG@2cFg?MN;wqi=^IFnrAu#b-^NX^~B+_?X zphjgzW-?F*x=ugs2h{C*Zk(M|xt&leNBil!U$UmS%2sCmQl1r3oJ!3Fhs|V5n7;K- zF0J000M>L!Gj_F#3W&veb&uTz@0q@>S8~31sZ(5;xRj6qv56Gt`jX>bvdEY8UD2dJ zEVpPpP&ZiY@6ZWs%#1*=D=4n?`yoZPb`fAr_xrxQQuvTi-wfD; zzDf@U&a+>=@}6A?YV&M{L+}+wQ`N1t(h4M8VcZ*z4tqKC3E0Enu9}XLafJH%F8hl6 zg}|`!62Fo~&pW}3>t#wNOP`b!^{2!@SYzLQy*Vuq(9w50^NV$9bZ*tN_Jf-? ztbtGOT;J7L0^&11e|d&WlQf~$Hd0Md_r6DQ-jDoNYPzHv&`EWt1B$&!-(?TqNjRkL z0vl_LlKXOhHW<47;$8MCI)qxaV5sRO&n;kDb<6!#Pb+~~=4o6@9~Dcep9$nQaXW*O zm?bMW?!LMW#@$hWdqNYV4yr-^6Y>kEf^nEHwtD3c!Z(szwdO`4mozROY@#A3HUnhN z9kJEDFK%Y3&$btwE(9&{%=vstodmeELC+e$iGlYt&@_3=>z_{0lJiE7n6?W#fZ~en8smMk>l@(lRo|2?I#-##XIW%^;%tXDdDU}{ zce?;Wo%mU^+*yn1`*de+?JjU<@^V-DOx5%U^qFJ!+q1jT=scPCcSe;++rx0hFHg*I zE+a`}RoA0sv6HJW;56Ni9lIX@5K7icL93i1 za5B$LO0yo43FTURdzT+;+>^?^(X+dP(|qtE3Pmqu?7BM=YL)bR)B7Es0-O&Tx@=*3 zDNxtRjg`w-PWm=GcttCH2Z!R+8cQDFMfC*gb6z)I@q01Ur4v%ShnxdxI0O~B*)Io= z+^y&F9!VMu^`)k}mzLh9I3K@VRg#D~3(LaNsmmSj`4MWh7o&J;)}TWs*UlA3xP#0c z&hA=q`Kbh{iN?@VaWx*CjHDS{eA|l2BjBvXpamb)XK*vHr}sr~2pn=LU7WI1@xt@$2c{$c~{Z_0$fBGh+Ze~tcfWet`4c}8X5Sltmo zeakpuke?Hw)*MxHOXCiXDAGJubV&1~IA2FTPtM3)L8#xxa)Tl)o>O@;UZ0Mxer5*# zTz2c45`zzfTKB|9F~u{JL5Jo(KQ-@hI}qQ-EvkLOc!c`Pn~g?&i>#^KcZY8$Tb+Oq z#6EV}ew1;MQ0uSN=rpIj55={rEBzup=`?VDT>tp<=u|@8bala4-}b*!x!)p|%zb4R z4fn0@W`4i-6GE+XC!?>|j0WJmY-R3r8SvcdA3Q%i9ZVEC_x|ac_*G|@K;K=T=3N-J z7^wI4E6I%rB-ENy=FhWO_X~Xb`0T~wi-rL8Ba2yzva3noU*C<9|2X&pmHTGP7LKa? ze7NsktbD_ACT`I$nZ4`P!Y251=gFb7&Iy2eaZ#u6bt7o%JS_v0HJf`3g-|JTdBEx3 z;5;lUyF1@bwkCaB8dZ3W)_zLm)?9q=c42J?(2KDiw=1i~30fm~`^4$7>%dALcb6Yg z0Ly|+&Z-@Y0wM@&d#9am=ejxulw@7~VEcRP9mHVy(^}&@> zGNK@^v-+GJ#v8Yd^qrHQe!N5m){>V`?rq!?2@X!Z&&O zh2lH+U#KTu-8&++Q`Ow7(=51>WJc zQ@(MG1;wekFr%dO6=P!>@vn=ERTfa3cg159GQ*dFB7d8uR#~V{H=g^+KJUZu*O}lI zCHl-R7y!LE8s=@cT0_i$t5<7aTadIB0_$5QPA?m@D9$a(4$boZ#~99Cwz-?khk!$Q z`^!7LWw7S7?_nIDx?~;0dCxEE-CcITH0uoMs`AMTB9C@g9h^t*CurTU+M6#lK>IbO zzAT%rI0>i^t~+)b4J53+k(bP_P6l05j|o0I@o+Q6DY1>odp((%F|*mr3m(q^cV;r; ziC5yi;S}e|EGjnju`yvy`KIjP`MR0l&U&04!O6$2XZxjR!^QeDeP_RG(wYN}t1Pt~ z;rqBFh-KN+t9vwzn7(Ve%kK4Q2V&XSt8vw^jxh0@J1fuZV1%m0f9jlO3`>aCnOIAG zd5~Ir?WsZQ4iZ(&Egzl}n%Q$8G(Id}{B%4-*wwsi?h*bier`m8Sjk+wN3O;z zA(WKtXn)+LfniO4iRY|*HLwyjvz_M-c|+r?x3{++M8=)_dgjS@OOu^J*G~CA(YGE8 zBMct!WWSXeLoKFPHEii(D!1@?SfgAhWC0Gh28K73Z=}(AVo8nny5EL`!YaMXct7)j-k#rR!ZE3RB`dbD73+2%gMR%1$N*F;*gZtyAZ>uhn5ScxJaV zW*i9BTtDaKqb3p@aK(}>H#EFY1nO7m&u%1Yz`&$NjksU4n}|iOK-K5%I&fSyw(gO3 z>(YRFs2B*6N%r2>FHn853YHMdd8?YA#q@`0Fa2QJhn-t#>fDc}VhU9!aN>MjDx^#u z5-v-xB|TTmkbI1*w>`SPeFcxoeKGZsmPCDDu%?`>%Y*X!5t*xH#Z+{tu>fh9Qh{@< z1>l;GG=!W_X9i{-ls@`aBcvnm+Uq;sh==UmaK?p_3+`EjbNx-7x12tq0MmTKzCK(4 zYpwal>-~&w_9d)+RWNzcPThv$d`?(=E;S$gfNrz?o`D_Dk-ilViuF7e4*IJfFZgOd z8vKCK!!NqJ$xK#b`aVbIrmX?w{%;b|nj;_?Zg%Nq;X@V4`$VSV2zMHG;rqoWmeF*brhxUvVc&_-7?nKh6I~ykn>=(YNR;~ zAzC)}U^)}+nan#j?#m%l*ms!LAb#t_O3;?7p=0VcZXu29DB2Z{9wiA~zDjkC;zG=1 zlp2$1ac3Eg&TSm=Zo+DJHHfe;F8q4U64p?Ylhh%j_oE24X83)H&s}hws_t;wy&e)X zqtPoh=dE!g)c2eYtXx)V1UXS;`t(oX1#rFMX8$?j>+E<|%)a`z{c` zou++eq%?xDWR6x>HX%#uz6ITSm^U^U)K78 zsWv?cR83z@qdA}2YaV}P3x;W<9BQ<|8`ct)&5Z{4yv49wI}qH>ETRg6^ffwfkCqsd%-PR5V>YTxM^4fuC zvYmVB$8n_|!7~nyKwGFn_r@CR(Sz*bubTLj%Vh`;JnarNv8*#ZyOM z+@JdO-goFIY5eQ0WS_|svOuVH$L5~T$%S#xqO$TXF)6alp2Z$kZr`Zf@`vt;f)#fl z;;L>}eM)Byq5fo<-gAWKM(EpO)teLTAnB2~ajekN-HPVeD;>CUu~9snNf zxMc$M3kgiP${|QfVc;n$_u(0xfm=qpLlAKxHu&T2BGR{}*6dhWejxPS(MZ7@o4;*> z^A`=3w=_EU#_CQUg+BZ#>5NTR% zuI=)?bQPgKIn=4wskj61>15B2zkUGcs^0kY{uyN*8l5LMb6L&M1W+-RwE^3fi-$np zVJFYbTf(?plhEWRCXUtM3|DXQetTXQ`mUa|IBZxK()hQ>RyF4b2ZH(cu65y?LY!)w zGT?S!hdVTyYoL?tuu2wkB0W?%OX)DUD7kf=T_j$Ss3%WCcH}Bmg%H@($gzEOBon-Y zt=dKjkL`>Z7+MCN?lb`wedFA7+ZP&x@D@;Z)Z+>`E;A#6Mxx<0(A4jCskp|W-Oj4CuYs+@u9D&XbvGc)%sjA6(D+0k3yFf}m0HL+)^|b7b6HqZ7TA-p-#-an2eymn>2Nq1ucc zf2m{=$AZ(52#bz z4ovB`j|}Xy*C>hF-jI-)V$s`0Y);^Vd8=ZJ@9v+-JgTkma3A3fk?D0rkag z{X5Pk`>DC#cGWx^C3giDiy5_eO@eU`zUeb$@ea~>S>nE}DcRr@6tYe%xMvU4wk6IB zt>-h5ht`0nPt5060rmQXz+wApVVmyb(txQ`hBDMDb~@{)fmy3NoS2fC@Bl0{_|PSH zZ-2s?mRnrY=kh)ffafkV-#-X^uhi%4Q3?|RXf)?~&MC2Ldso3c_Dvcx@6~Ov(B5M! zC2ZdlYIUc<@-e@_qOaReD{1Q0C$QggrZ_QeS`g{``r4P=_z{I54O6eqy^l43AGkhd zzsAgGgj!Q68?1c;1bIO@>BA$zxoWPdD2cq1M*6-JmpsM%sW0qhY=8PP>)Qdari+(* z#R>umwc7i$2l5_*ib1}$-+=-dZO&T5rcYC&#m+S8)v>9LU2T&O&}+vFjk)||gh zA>Rr@D*d4S8CIj!!IDECD2rBFG{I{5^21yz4}It zE>A&Qw#W_V-w%VCE%F;xUNM?9t|OmY*)7cfz->iwMjQh6{;l}>8+B34O4-v?h=o_82SH_j>BwxzG` zJZWhBj%OFucNf4)HgB$%X!=O{R*l;pzVH1^oL46)Wjuf(*e!C&ekrz>P(O3W$|40; zq9a)TX*l>6sh*292W3Ad)G9+qjhs z$9IzAy}6*1XVSVHkY$p49p!S;)xOEe)ZWm@TBAfSUNY< zM4wEX3JO1WQCxLh6`|IgTJ1O`0&Glsk6q+u-OE6IVT0dtt~ZU&z5lF&JGT(FM3g4` zB)SfV%u9QB@>WfsP(rOe@Y9Sw)AFJ5sIbSU9aaLhdXECXXtLFtTeC3ZNHFycSaUJj z7twJth)-+Ci(HO0AoZ?D@V&poh- z@-qCvo8Dw^iSy+ClmdrdgCMe9th7dHTQAtaImMsutUz{XIHg(c`p+T_PYWX*&0T=xMJo8MX5iXH0%B_u7I@1YJ02aRU{wnc^If zu__+$vH`NK>OOr#GBugTUmxK-JODe9brU+Lcg?*7OqACd>bWvOcbSaUlZ>6P&3V?c zM}Aht8j7>=wy$rh4dacT6=`%(dkcF;RY9`*?njyc6A!&@f{fO0p*YWX1Wxev9tGl?Iy83nqDKV%;Qq~Br`C>vEtq|N zax0#iQk+xT{g*w<>_*UKp>Ff*5afTADrcTt33~{f&*C28uV*+f;iNX$M_&O=EuZB+ zwl^sJ_Q%cHLuD8vs&q}*a;+A&5Ub}LE~1XL2eHiP8W+-}Od7wNW^!m)#{{sF7j|hr zlJFQ~NmE6XWNI}*KbFthImqrhaBf&MAn{iaYPmu{bW}FkE#Q<-akjtl0yg6AUq-?H zvR^6ALHoe0t2T}=vUdS=siE9zuevhQ__G0bUS4$w11mYL;a)BY zeLpQ|C`hvF!wl@q_$!m%UI6NA5ihUa1hJIrnE0lR-$~GwX6IL(lY)u5HKw~sR2b~Y zJ-vG_{Efzbf_`*Ld}qIkI*|FHG3(CC@1r=yUdeM_?j<1{=b8Dpj<3(wQk*;4oldS^ z$b*3uUv#sRF(cF^o8w%vsy~B;O6e_|<`xKjKdR=cuhAmtvJU-f@11!L7TUP>a7h3> zuYA(K<2>WpjHZ@dnzU_amnd*Z8!bMhb^zg*RaeUAjY5RFI8o`qH~op=kWQbFvE_n= z7I*0KI`=DMW937obdcR?it|kMLqfmi8D>`bUD~{?wQ9wL`r(Hp^sxu*q~B3~;c)LH46La6WwA{5 zEM{QGGp1SWehFQs?@qYE)dZmy`Rj(hKFe^PQ6+g|nhOPT6LsB3mT;UuS3P@HoOZz@$U6ay2(%_ViE#}o89 z`-2&Fzk)O>rsnwhuZ8<+mZ$Dnr}%=P>ztQ`J@40<;yjev6&8FRw5nj6viH1OOsulk zeS~6y4a`KtA2Ppz{ZC zO=g~41e`aWSoOvf9;H^FFUnM3mdy0Md*9naO#_OP=d3+TFgk+bT&vGIdHkRYLFZK* zODb-B1=h_Y|bF){6W{t zzHD3uqW%(Ey<(OwG;<)$XNnm!V|BZf=I_6M9z-qOr_(805I}y9+6uvI5`1#a-J-did}20YX7km~(U!GmpfTW9*Ml9A=xY%s(WQY>-*LD2%f?{IRD^c>- z7G8FwIEVLEI;vj?2I}VpMw<==6Y3h?m-HbwUxT0av2=bf<_-dgdc0_y6SIaMMHe^Z zdx3?fC#KYxEGvQgTqdhlMUw4&&I_G+4xz)%z*jEqY5V5PT8eX|f5#c;pSqLA4>(RR ziLDW*I489ak69*|1bt8OvCx=5pP*k9`5WY%hc@fidi!p_I0|M=p`@t{Z|0=zIiT&_$B}4r(JE%h-tWS*`EtRWtVnBQ`Ppye{at;$PKg!+4$zdNa|~1gL#1dvtK+5p+iBxGQr; zfifNPDh|IKs|M7wH4;`%BF`Z?jTzJIrtRGW)GMqKT=Lyu;y*mLQN5f-s8^-Ud#&dU zvTRg3xNJ6ddlfOwW~q_3jJ=*KwgZSHBfdHhx(ktY2!gQ&hmG&boBWE$HD9hI&W-$Ok%Lm=!uE{U_-b zQJh^x{x(C$kz9mR4Y5O0B8=zZ-E*Vd-63dfa1VO1Y9-V7-8_SCV|Tg2`W-JeI=mk^ zuEueTEegfR6BbUTX;b;x-C(!(&A&Osmr)ca)3?`_Z!Z~bxpYBl0qV|y1*pJSL;fzd z?-^^6=>r?WTCK{Na?ddXVF8N0a9{DA0z@8f+s&7oFp;1emnoL{e>)AF2Tb$d{4O5) zmTcI(*vguq(_LkE%}~cmGD0%=m^#eO`dRH3_nJZ;JaHOf37IqwWLe>m?Km$2#J3@J z&gO{*iwN~1t!LBE8G=uJm~(xNbq?Iu@V?vO%hQGtbi?Yc73X`b2hJ;3-C2#7!xuMX zLofGXv}K#;#@b$w0A1{K#s8}rSm=Qz=RcfLWT;>4U$B1Or-LB1^+Q%!My`d%gN$}R z=Cvb@ADnVXGS6Z%#B2G3uO4@~2vP1RXD9DH0|@%!;?RZV@~dG1dV0LuqJG*CO8WMC zDt)CBLDvS4d7S%gCB?Zs(@?F;IWVGzIwN=0%_9jKWInTu;&@~Z#krDIb9dNBuh#?~ z9E(tbt^#TJa00-_CdTN#2m>A)EjO+0Ak(7f2fX;ke&FTn_x02)xCH7@5gYu;FT;>f zSKr;sk1|i8I49+KwP%$(6D!tE zyIIB0od&X8esaSs?P`cTR&OoO7{!eHw736wy@^s95M z(0Hda@>BPIrEO6=yq>YKhp#jIOtp%@cDi3Mo@J8`tW9xtaB$y1s4HZ8Jg9yL(M+RE zk2`y9kHf&^vv%#8%q;IEnp_{-evK68Xgl#w!w-XAltWVAvGEk4E*l^6D6(WO*p9*a zQynG14-|ph+hDeUpdaX~_t)O&0F93~t6j2F2Il*|#*6G6C#LV$69QuoKq#5ntK8iG zGla1Zh7?&{+qIUUXLYTcIyVhsrfSb4=VWf&gn?Q5o>bY}M9_^#+Xu)$hl#pTWA(b? zd;#PJ$HNztZ!%`kI~_WiJ}iakzV;CB`uiskazb+dsD?4Yw8P2E9p;UP=pJlmq{}zMr=DU#>lHGSfJfZQxqh4jATtzNOu32h3RX z!>(_Jog?T5`FmMwqfddb?tN)iwygzSoA#l&>po`2_JtqWW*-S|ylAMD?(_YffI4rs z`tuzV2=&obV}k?Xcmb!vMZHUP)C)jg8MghhGZWpvP&z0`d0hs^v8-fe#}2U6JQ+K1 ze|%Onq2AtSSG%%YaGK8z6UTMgKN2Q%d`RJ|1hU1-X~@tX;8vjm{=C3gd*%9mz+>NA zn)9fIgt~r#@`y>2;Ld8q)z;VC1K0DUAXp-xZ$3evJep-bwE`C2tDjCMt*ChmtgQ}^ zn9z$cgPI!EcUub~gsw77Oq^v6%Jk&G`OfGuGw#bH@(g{p!_s-Xz*wu34LGjS?Z#C> z8qB!spNDeZocDyjA$Cx!FbDbEYtOZpNF{wAyZ7bGiYFkJtJj^ke%d7moM+WMOD_&# zIFFLQKV*X>c!xnYTGn}>=cNP0dmcN)tVE}B4|waUJ^=41Yqg%ucG1Hr<*}_dca)G_P)^xdUi7k~X`sluflp`5hl#(n_}9?AeN_l` z(Za;%N1g-2jYC%Vx~y{+hM>vyd(rE$@`_h}B zA7;&z_)=^I4qNYYKhBjdh-8VTF#+^Fnc+dVl81(ux z<40DWhs48gd_c`dXuK8{s@eP0na1;G8)%u;!>2J8qo1AtwK+d%@tap3OfXo!VRWC} z5;?E{O;L2&SPGuID!OlU|8GnPU6k7;y^sgNZDV`eO+~p+L2Vo-blrC9C~3Sr;uY6G zZvm{0aVzG3$m#;|8c(qI<((3Oe%#$S_0*j@NF5+hSLg)}?rzryn@obd2)bhG(6J-R zmQ$QD1u+U21Ej!*^-bK)b5wAS@DV_wcIQpjB^qe`+cleRLT5-(A!V&c@Uy{~o zfPx-vKhS%A3H0r0`QELZ+4Fee`e^#cmIE`eCy^ zECQQnn>0CLT^sKFsfT}eg08J>IR5HmSG+d%i7_|L0P59tng%D$3Hs;~s#kKr2{3<8 zm9NvLmVy^r>5NY1%ZEjT2ol(UXPGOVhbl(lyZ@S>iLY4hM-Sg9o z6*3n{-$!Da?X7xY+v#pR)e*TsC4-iRlJ$sD1YPfKn>mLI3)RCO9$K3u-vD*rRHySA zIRt(B$hkzz&&}X+BSt0lxrP^&233#5cGn2H#>cXIt^CrOK^#xBA!{nK8?rwf`UR>4y@KijibJtv1o|)cjH=(XH zMJ8_Dh5_}2v_wgGUdg$9f9vtP>VpaTev`(d$Eo0m%U#NA((ZxyY6pkrR4->%gXc1D zmrw2v_WgKiPb<62;AAfDojQ2r7KZwPgJE#_C?C+ZL$15)*DZy)c|Bo7LFpILctvf~ zK-mBYEy}iqSzFd@g_+e??-$cYnxO9v;OiQU^MY|l$=~ahEf4Ymdl+iS__fO6KFvuN zMgiwnKWUeDnF`W%3Y$9U@_IsjFFv}@z@^am!(_cT({E#~N*T1Mc>I#Wpm8<A=QMsd#g-dG|V$Ru1(%$E;x8eR{5>+>9jZ2tpzqfM z`1d+)fW2H7^^W;=%o_SY$HcF6q635$uXer>p9>?bgIptM?JGiE(fso9gp=TUD(1Bl z*B`e9_B>o4&B~h3aQ+~A54Y11P{opCC(dnr1p;V*4aURAPBPS2?MH>$9L15;rtAU^ zxV?R6#-HDkGK`?>R{MXOqWKw5=wXFCb7_!TqiIRB!c>CJUwTYJb3ZtR;)7YW(@(zx zJvYzubgYvj=ojXWm3i8N_-f1@C!vfz1byVKpr7?l@EH&D3|zAOe8G~Z z_}CBfU_y(kj&aj(^=SgJgpDy1NGgJr%KB6@C0$9mY z_3;*pj8Ln_YvkV62kllXRU2hn-%Vf2zaa#%cUbCsuzEKc6ltCyN=LhK9%M_p7 z*JAST=U4J(teOieOu7A~@f(`mfb(A0U3!mY9M?Vmv`;7BJ_Z}xohaY5AP78@+ErT> zeKXtDUP!|vPc|}zo1HG6N_TDj{ zaheUb0YmR9ErGt51lvwjf(5N&l(X9;XC}(sv#_W*U=dheQ5lufan4E*zDL#^-+_#c z)zlBYTOGX+LgS@9ZN?4X4%FT!LRF5`lD;qdZrLXu1jbSLIDL25+6h1%lTKL4R>ubFtuP8DYM+1#_Xmj^v0)CFM`uY62lCQ8#imd))9CRo@sWq*9&V0d<@ zl*AhiWvsl2nCRpbczhTomLW&K9~Z;>t(Y}Rj$aRjuNl%wVUf|%f(-4raj^-LIz+@L z@jAqgi%E$NOG*lxB*;(-N#aGs$0esEjf+SD>I`Z6MnQ&bTqL<=nE;8U2|UEZ1@i;} z0y`v*lG6nIX1ei6x+)f^Bt~}^ESOJjkjxP8E%5dA_4x*WG(ci0g75|ID<#FmOw;Q8 zkD0vT95cZ$Du25MFFE_hF1U*GaC3sI!o$0qzk1(tU(5B!`&&M5x&Da%@qNpEE!V%o zx5a-8UCZ^y_F6t~xwhbcy#A-)Tlj3bwv0pA_kVR?OM5NXAMbDZyyf~M{>S$%_qAMw z#kbtoa&3#gEqq&_x3u%)^~d}F3NPyYKei_T3yqS^kV#J9MMOi;DZJSUPAiT( z8vJP1AULMgNg(F5bv|jlV(R2V#apRxkaFO@J;9BG;XKQM`(tM8AkTbqD>{w&SRaxA zXTTDhJk}M2L*oLCQ`0;z5o)MJUbVz&3!JxEeygh^u49HuZZ zkPnpmhRZV%%=KLkYInPX)S#ZXRH6y$1)!c+fhr<#K3%YTG!~9uLBZ~hJ2QvEi}ROf zjeE^(j+8xoTetri99n~lT=^>(&u!-7!$4$UFcf^*PLk7ZqOMSMkd2db7P&6B^ck(cB4n?#6c5yIuP&E5CVJJaE zRcz)UU(g|_iv7G|3mn&ks@TfOoi;Jlvn-bFy>SkvgjYRtgRvBFKJl~8hD#1K8rQW3 zg@pJ)mr&Q5Hw-2o*R|T6AjwmnOkPQ9-<}{;C|sR8qzfF^gu>OqQJmL=8ds)BKwg)1YxEJ?-WRM<${4l%K>LKh0AqoiM@o2pk}V z+R_q3cnn9^mQFNCCyhh#Xk@k4SI~1P9-XTD0kj2*M->8X2^v?2t{DJ_8Fi~hd`&$J zM@6AJbZp5jva^~8<)8IggZhHhHd{xf+=lyb`KMA4Nm%nVt0foOUxp)&R*E)fMvKFJ zxW3cOp^)i2v?6$EZy1kN(Jyb;w}%s=P{5hk{_|ae);iU^L^^Q`jJvSmu0(Ap=(+6H zwGz6=30h~p(rL{ha4gR{`E}-?nD#&&yX?SK)e{7*d2jCR+sVq%__SU(2Pc-p3#hTw z-WAOBJ$1Iair8_Wo}+$wZa`N+LlNbDG=ypV>9p=!yx^3v^$~rSkGJ7m8B|Hi#YK=^ zA6y2xUZZXnI3y^8Tvr373{VEywd`Udq1LzIzk4$Wj>whrXx2d~!b!&Uiw--_bh}=Logd=^fAS_pXJ$6K;)ZSPv80 zVM+an3#UkSl&4u^FwN;A3=AsvhSzO+2=l${>6J>gIfPnQuS>V|yMTt0Jag5Jpvbr+ zZ-@=C?>v=Z0e2KOc!5(e_qg@hWid3qMp><7wH={W={s6=O$QY)|3z7k7Ht!wxShHj zcu{_>h@ds5^m;#bd<^)OcEc5qXU_oY;IJUG{sjar=XkPruALj8(|DKcCE?^?hcS7Q zm3v5bgzMhEt$qe}3w3V;3l$2mI%M};m=;c`p|C9{!yViiE^Hg|bp_}}@T6IiD&7PQ zm1|cl)&px$xfXaS2bLPBTnq4Bki<~;`Ih+W5YRO!O}iTvS_#XceA?rSHjimEu06YC z{Y4ctRW@ghcOn=O)SfM9$6rg(AA@J2bL-qeNgM(`p0M!+`3!h@S!(Tdf^Kf;oG3rX z8K~p><=p8AdI8mAuO>v2ye{{7b>*D7XU%}Ru*WJl+eLsLDpq{M;tkWdshFB%@os$Z zTPn0Ftv9^zTGHcTC|M2ipunpvGjtvJ7E@}d^ER*tDDWDY6Tk>ny|nc56Rs5u_lA94 zQUTnDE4ViMO{W{rgAy&*kUNuMxbcF|9s@ybphQbwvVo+#d1~Xfm>N%?L)Tzk=ahn} zLJiii9TcN$P-K;0m~k2ATWxEo?aT(~8;Y#v`u8J^Llu=)muEx~LoU=JEn06_1nN-u=Jkmna2`;Lloah*L#W>- zU$9YI4*tsKBfp?vYdD}gThEM~P9`)@;-mGu_R4Tb+vcTQqFw;3z)(%JYRGgeLfuq2 za`vs8a=wGu}Ko z_;gg|DQ-DL2~e{0sdNpqO8etvOgD~;Zl13(1djtn zH(Te#*8_Ff$%3)&U#djjeJbulKzX~Rk1N}h*@_tmtZ3tu)IP2C34 zUCZ}=be2!h%9*?KJ~hD}_gUjNoS`PS06lj6#gLSC1g+tJTk41fY;Qp63U|Wuvw%)< z+pl((Y`o@aKNzB3Iv2KUpf+Xg4jB_bo7i|%p<+Uto#m-`c%ntC#4ksp`@o|I+h4K+6IVK3c zo^$eDf2WmneaK+-Z395~P#2@Q5)Lb)kLl2OQlaNtdt$&GsL}Ac@CjTG z)M(roeEkIkCI*uns|H;rjYAPe%@T(sx(Gv_I}(_{MHrK2I1w~dS-3`y52dRtlr&Z> zgy3LZVP>ifdG3PCD8wS)0uhu^n9FJ>!cqfe6xDN@Y3e-fFO`1QzNH`*FHdSo5F8!H zbrR40vl#TGfO)e^a$zOP)M!$PUjstrj&r)R@f|@Mu5?v6ngyN~Djn{-y#{v=l@3-F zrf(Va)ibBN4?jan8LYM9K<0~FR%g!KPS8ey$(73PnRKm!>hN?fhy`jDthLq=v`Oy; z9VY3+c%T?z^@TJsXdH?W_BW{zwD!18{YNIjx(w9@3Ph7h!llTL&GRs*^q z;K{m;V1iH(a5-+}R(#@rbbJ!*hJ^_-l>51Kcl7A$uN(;Y}3G&ya=l`@Fam{MBz!l3^LD%-fLYxX9=T_8 zgAFqYB#ESuG?GEGNDj#(1*C|SkTOz1sz?o~BMqd9w2(H^LApo}=_3PVh>VaiGC`)u z44ESfWQnYhHL^jr$PU>f2hWDg_&d3RML0yqEazWitchm#*M7>aNU0U*w6r5QX|7Z{&jz>W>B>U*v}dB7YQs2BE=d2pWopp+Gbo1)&ir7>z`u zPzVY|VJI9$ph(0+qtO@?g`yE3jYTmi7R8}>lz>npd$vIFzAed69!!{=!$_e1}+$M!=O6`Juv8r zK`#t?W8jKG9}GAca4~Shz#Rh*4Ekc=iGdde6bAh;@W#Lg1B5|;32nItj7=}S02E#E3!e9gj!5EChU=#)+7=&UFhCw(65g0^bz{6lP24gUY z!XO$0J_chkh`}HhgE$Q0F-X855rZTQk}*iZU>pYH0l=3LlA<3_CD{3wrVZ@-ZT}1j zF)`T5lfrk=`*<1B^jB00__7$I!Iy^%ZUi>^1;`*nIy@#mVyqxTJW{})0jQAzegpIq zmZAKeLj#955}pHu@n2#-UIBou!icb#uq5c3F9u{DaxGi?g1PXVAVUV8D#Sr86_U=7 zjs5+#d{`tuEP@voF^Tq$#5aP+<7KE4SJ5V3i7svmNlu93CGjwEloS$?#CIy=LP# zWQZ-h{`3%qLbUA5wxVd+fNh2NcTlw1d7B8)xoWeiHW8xtAv#5yowtejS$*(8VWmN} ze%opnb(fv&SQ8aj#5$^kfieav7^q^PhJiW;8W?C|poM`p209q%VxWhCJ_ZID7-C?A zfiVUq7?@&UhJiT%9zPXehJ3%y&W;}49DSVx{Aut3qDZWy$Da=G7BC)#u{B8^e-?ZS zMg{+g8W-{SbAXn|PXqW{fWeq37f~-^1U5iHM6O0^#q5Pp}go zlN3KL;d=)p4UbA02gLssZVLNBS)x?K@bd~j?jwwzi6~Vfe_0}b@gL-mdm;|+`$<6J zVf@b+Bdlog67UTOG8Bnm2;+=c_!7W%7`S`z;jv*U0{&~fSiA**pCI$!!;6+j$l^$R zu7LjqKFN^q`@^H-)E^!lbMT{M7%A`!L`Q%!E0R|s^t1Yrf()&QC|<-^UL>g&j)ody{GHeHGvp&7 zn~9EyPMIV?;^V@3{N>OAHdF~PRWLky>2Gr}TnjfNN&Y%~5$CUGNZ})-%HwaO-(uzA zz-VY5$A$kZ`%#0nn|5ck{m9U3cN_M@mw_f3GnC_hXE=8J1JEsPKK!Hbstt$xr*4$- zZc-keozX* z+WDgw{A1imvnfuzU<;c_GK_J6f9><=!0oSn-tRm~W@6(=nL;gDYl62 zU$cg#MTe8$NsGT5CbD%n^E+!YNV+v^LWoORcyZCuttjG>MKY~<5=LCoWaCbFanUii zDB_YsvaMMYLR_-Ki3?Am23`+E;Yl9J{cN7-j6@Wk6p;MS_l^e-ci-&I`^ zDYWKEIJKhpfrVEqI&Bk0TuRu+e{>K+sFkAdYDH&}qVS}Qlzui(bW$q{Pbx_HXYz#A ziq5e`Q7cuX(wZk>)JlSWte`EtTIq}G8PsrC|2Nc1RXDZ6;-WVqL=l%dQftkVFyc}r zPhf->7ri|qigsxr_13HjVTJ0#i3>Y-dbdUto-~oh&*q8VJQ9T`Eu{G~dBSQ%?`4Ui zR@z9bHBZ8+75zX@c(pPW)e3bG*!bVDLT%yIir(-OWeRnX&d=rv?>~wZ$LJy5|5u*= zGSSvUdfzA7VK_RD#9#~tZRM~mqSY4Jf4@lhSR?3Nl2}$Z=>66oc1i#HRiI6OkbpHJ z8H4exZm_!1vb%<#ss9gKMVscrB7S_r#A?a^U_`;10c!@ZRQ$ywC00vVEn&5UT_D*7 z5{K2SvxFq`&rTk&%LKbju=c?&6YMgXTs%@4(jX}HvAJ_hL+ z2$RCLNQYh7{>xXk#aJWgFC)qnRySIV<$q5%{>Q9BfHh(T2CIJ1jsG!02;(vTcdbJ7 zk+bUazvnyu!?dJL6>SqC`T*Oc_;>WtX6G#8A23dK2LAyevYOaRi2tBowb_*D2zH`c zP1JwANZQnr|N4=$1N@oV&g#|AleXNG<^G3hNt^77j`-j84F9_$Z&OSD zcSXXE{2y2*SiSlOgve@QD<%EF-Da? z4K7HQFAii#oIf4jE%@!n(s#oc@Q2pK++(`e?y5b7&K-P=t zVRCRA_$8kUuNLs#2+{*C^Z9)NBJpwIybR@t__#P;L<%o5Bsy{;o@E3W9{>BcGE{%R zDJ&&EmM8<3CSL*?;{CA)x^0PZ;r#3B7`Gg5!>x)#yYTkMUt~RIl2+$`tdc`K@mjbU zN%Gg>i#UHhLkb@u>6V|0#j5bz*q|580e>sp$>^jk{}*_J^^c#4U#Pe^6HcU?2ZrQ*91VbcEjzsc1< zIPx|J*e0UQ&i{X<_;+;P=E&Pbh|X1;O|^*-y${hT+U&ed#Lw!3_d{%M2eFZAlp6g{ z{kN-n6n>4NFjq`X?jzThcRy0MZt-tY@^Cs~MYF3xnPmxMI);0}cjU4BRkq z$G`)Fz8H97;DrH&K|c(Fc^)&7!0B?h{k}A!B`ApFo?w<4ug0M z5->=_APIwH3{o%{hrxIZCSWiTgGm@n#$XBn9-RzkDD-pg;^@)E+0oZYK<9-6w8cqc z81zG8*eWNqL;A=786qQOj7*RzGDGIb0$Cy}WQ}Z)EwV%Q$N{xO?U5tufI6a1s55dx zT~Jr#j9gGR)E)IeJy9>z8@ZxBh=aJu4Y?x^)E9XoFGQh!$Q$_}g!-ca$QSvcfyf^P zph0Lb8iIzRVJHv{M?q)=3PvN*C=`N1Q5XtG5hxPz&}cLUMWJZKM`KY8ibZiK9wnee zl*AJ{gQfE@Bmt?96p}_VNEXQHYsN5FY<4 z%#@Eq=&PCpV2>e|Pe0^v^#2pAa(fgC{k^i^tO8iR({(Ul4Yu~wRI3QKioMM%49FTfz)`Uc(tN8;6#~1C#2t+ zH6hfhv+!y~?+1#)Qx|0Lvw5PoCxzfCOHvF{9{Bq$$?l2_eSXHmPO&I8#4LXJkeX-qVUumC+R;=PFStz zop({xst3-6f8^;;)ap+*LwX`N;gkw9Mn4S@g|VK<{O>W=19r9Dg=dU@LLmxcy^zJ< zW2`6MY!{9(oUVF`x+?ZYmaQ2R!p-**&J6J^(hqS&5tb{mYR!`{>eUNBl@MN7^n)du zF(E^UKFGQ?V?qeaRd`|1&$&bq76;k1=1CY~x#Gt+!V8Oj_9lw3xX89OV?qdvBfPNa zM}eXU%MIDJ=1CY~^?;{c{e=@2R(bmIq$rHJA8w|>I0hCKxR&{ULp z^gs@+SrcL&-G!e=`Wdb$;_8dqwdUzh=CPHy+{u$l;l)KiSr$cHo~V6m)`SpOU*W`s zr;vWoEecOw$nj_ML_c>Ig(nJi_?bLmE2NJBh@w{gP{-Ch38z-{gKy#0DnQhA+8cFh z&6*Hu)lYb}qR&c*GKD^<^UvmqKDr?aPY5~vOrEe>(I-hnQLFx_OKYBlQ7bq497TZe zYDJ%K5k*`BP}kP1387Z~g;OgmF8a8QDB|+PkF);HTG*c)IT2o5^dTTo#N~%vTC*mE zxO{~Z7k2K$MfD5=QMaGX6MaNV6gl~$?mv?!tXA}iEm71e0QG3ilQ34;pPXP4UajbJ zWTJ>`5bD{QH6he0KzOyHkF|-y(_qx=XY)j#vJ-`;A*lDy3}`@hsBkM@11<5YEy6j<5ppIZNS%MW1OEMOY*7e%X(V2_dW? z;f2NfZ7CG;DP1t~XwB1~xcFAK7=#a`3NI}B*smzU8j1S0W=sfS1q&}M`V_J#nl%b} zw&qC~VGV`zyV1f43#&YRGFlYILXekGjI~PchtUU$dBU-VJp_GTTalOKU_C7a#ez zW=#mSiWW|-u(;?-ADSm2Bbu=Yc7Ohk6-JXH8sWu7*B^-@t{60^HETkMYpihM!p@y8 zhZ2RSSTy)&^F&u?iNaGH8uBxF!fHhqi;1FE@wler@2M42lO@a%eLRJeesd5)K4VQl z!&0#rzAA||CJ}+UwyGl5DNPJi(Qzn_4t#z zD)N0FEP_4{CidNTSg;~tMFQWE#M%e`CLp2;Vyt~&PtSS=)-$l4;s2f)IO2Nsw#v6z z1nbAK+hQX;b_HX@8P*KgK#q;-+0}rJme}N$4T{*@fXxlq+<@KcgfGQngCaI4VuK>q z4A`KE4T{*+fDMY+pok5MuobWyrtF3(n;WoZz~%;QZosYvY;M5j25eBo<_2tTfUSVd z4cOd(%?(&HU~>aDH(*x-HaB2%12!mPa|1Rvz*fNK25fG?<_4@8u(<)78?dVZn;WpX z0UH#txdEFSU@KsA12#8ca|6~4*xZ244cOIy%?;SxfDMY++T>0NpgkVQaLiYVf&EILR4DT;ssE-*U8 zg++F;7xV-~*FLEH@AT~bJnznWmbLeGA~sYkhzg1*idc~Ud&y)*vScP%GX2AyFO$5q z_j&JEzHhPaSk|L5Kk|HLs znZTBl7H9*s0onjFKpUV9hz4i_v;j#G+5l~UHsIkF9&V9VfHpuIpbansv;o?HXn;0A z8;}&C4bTSC3eW~<1GE8VfHpuI5Dm}cS^?SsZGbkw4A2H>1EK-i0Bt~0 zgf>7MNGm`apbgLlm;u@VZ9p_Y8=wtHiqHmV18D_l1GGU3v;l8w;8#p__k;hz|D?eG zAOa8pWIu=iM1UTJ`CTr4my6%!A{QkWB^PB%i0{exo{X7MBr*~iiHt;cE0I?;QSx+A z$s3Av4CGVfQ{+?RQ{+?RQ{+?RQ*QGq(kRlXrM&MHGr$Zm0|hg{3@`)CAZ!JEWzARC zd}YlPD^sjYv5Jtub9_9<$8&s`0Z9=_5z&C8h@^<5i0_^G-dWBTp$*UmXamduZGbi) z8lVl(1|&sj1GE9!fM-&9CRJJi+5l~UHoy$f251AK0onj4ZN~J&xA>ZNrg#;Nrg#;Nrg#;NriJS6{gSWbD0YBCl&lj1%Fb3 z8K4KzgG2-LAbOCb2yK8iKpXJb6pu|wD?l5d4bTRd0onjWgw1Kn&v;o=xZGah|4bTQe1GE9!fTRd*fHsg;fHpuIpbans zv;o?HXn;1zT5Z6a8hBHKp74_KlJS!9lJS!9lJS!9lJRD3#!J`IwKC)7g$%rqffq7h z2FN~SAJG8WhwLLMLK~nB&;~pN#Y0fi3eW~<1GE8VfHpuI5Dm}cS^?Ss zZGbkw4A2H>1EK-i0Bt~0gf>7MNGm`apbgLlm;u@VZ9p_Y8=wtHiqHmV18D_l1GE9! z05d=vpbdxyXalqXNfFurZ6K`xZGbjF8(;=#1GE9rAa}LF3Ps7&^MTw&K+6$^WW)$V zgrOb?_^md6tBv1kV}6AB5#~p7etv{kHt@;@Ju4y}5D$n4IUf(0D`KvQxgzF@m@8tg zXd-5S8DIvO0TLOB9KsAR1Iz$3&@cnc05iZ03@hM!1HL!ldjq~V;5mDqvlkJ8hwFH_ zj)&_o1Ck<=BBB9F5lInA5ziFyOp%-{LK~nB&<2X6251Ac0S{X9 zptZCDv;o=xZGah|4bTQe1GE9!fTRd*fHsg;fHpuIpbansv;o?HXn;0A8;}&C4bTSC z3eW~<1GE8VfHpuI5Dm}cS^?T1JG23BYT$>*bbH32v%{cCQ%O^a&!nlO zsd`xBufzH4aQ-@+A|sKJ$Vg<~Kg9PRx)mUik;q77 zBr*~iiHt->A|sKJ$Vg-)G7=eyj6_Bv^KMe!O=?&HGeyi4F;m1$5i>>16p4ty6Q(?2 z$`huT0Z9=_5z&C8h@^<5h_BE1`b;KpUV9Faxv! z+91870k3S}l?{5vLdrtQLdrtQLdrtQlHMr`Q;jvI8UvM~Sz0eK_o8hPf9k7k6@{uS z32EEJhh?FOp&~U;ohH_0uCsi^nErXgt&7ej!AR5v{G3ygGF~_t zd=|lflU()X9*^;AC(zNpUj7 z^OTsHEq3=6ILnmuAlSi9j7mz3!qhM|Of9vhW}BB_oERs@nOft-2C+eG5F2Dt*1?ZG zkjdaIah5nsoTUS2NoI+_}Pvm}$jI5EyNHBKTY#))xaoLOGqW8dJ$6bCHRs|^(D4>34@wJovDMGvCG(H>}Eo8w?a{j2$WO5o{N9-+CT05 z$_A1eulZu0ic*pZ4wa6gqhxr&0gwRVuQJ{Y$YgM2I5Her#yc`3FODoz9T`D5)5orD z54x|wk!AW|pa( zwZvLtEwPqZORUZ1SW6sCNgO0ENeOmFJJ`wk$ok0o$ok0oJb6p5hnbA+scb8V=frd3 zIq{r$PCO@`dlJtHsm?6tU6=Uru30trOYLDE6eLDE47 zaWKPtJGblHw`YAEv~8emg@?l@8Q1Xeb~%-E!+{m7NFYfdNgzoeJ)KV^XCSZ;SO_cx z76OZ>fd$1vU`c9V@i3FIJ(c?k%m6b;su?ig7;p?Y5_%H)bWG@X_e~A9-rY7cu|0wc z0tJDBKtZ5L$3T&wpTWoJ66JYMALkT;zb#v3{g^NQfE@<7+;!_$q*(86NCxE z1YsgZm_SVsCXyN^GAu8#yQ;*R8wQXG2j?*NB|^24oLvpyo6{#G$0xf4TuIg z6b*3tIQ>j@`eZVU-Ao<3_+7>>W0z!`WSeBWq>xO8Xh1X|8st(mSfMC}+ta!hC<;%Y z@EQUquOY}?-9(PyJV&r)Wn1ClxJt$~JiJ{_<$PSh3RdLl%M|7g~-Ur$jHdZ$jHdZ$jHbNlablxC8QsuAEY0oAEY0o zAEY0oABjmnJj^o4WJp*@SV&k%SV&k%SV&mXK4G!VeaK|UWXNQ^%w(`AEDDSA(xPmG z7ZsRVdYD>o(fCOQ(@#KL>wXx5r>FF#7R!X zLE{i{5)pAc%w%j&Wn00ZW>6<$P&2L=SBxvtbJFv4OwSYcrUv(JpUi|nL7*T|5Gc|y zP-O5=?Yj>}96>1BjZoxaCS!Xl+X}`mV|O>kF2jf6!|)*sCkrPFug$lqwXx5htM$2PcD*!O7S=8FB{f1N*SI58?;*fqh^fB&q5CMXraLjP0r1R}epl zAH)yh2k|4_;|HD^Po1fr+BPp?P&24Abx<>Q8M};KQfE@<97>(ZWN`X8eVjf{KZl$? znLbWG>zqEB41+rB1~s0VLCv5hJtsZS*z`QZ@)FzIbzed7B6tzJ2wnuQj16A6@EmvH zY4oNB+p%bynb;mdMUD?^epg;m_?0Av6-02}}gAmhKw_AryNJ(c?k+$-)C z_lkSXc=w7U!;#_0($taJ<|SAyR*Ti9snuef7$?SwaiR^Pe?~wigHOaK;uGntDfrZ92wLH}ni>sZ#! z?dBbu>*jvu(yX^G)4kqok9BFb!`vQk-P%s;x_P|0bX)IsfAc!#(rkxyX|0d9ZoLod zx_P|0bX)IsfAc!#G9)b^U#v|J6=|KtQtKj%uCnMRi|(@6Qx-jB(Nh+^WU-eldds3n z7JX!~w=DX~qMt1K%VHl{43NdXve-`+`^#dWEC$J9uq=ki;s99;mBoRwI7k-5WO1-8 zhRfm*S@>j8EQ>>BF+vt4vKT3g!(?%|Ec~(xRF;Uvh1y6_s(FiM1+?#tu2scqK-=jAI~}GUkiTe_HvVnd0axol zi`4ewII$`Rfbm{FMO2g&KHO!=#t9Fv_Zjj2IT2hLv@QtMPTHC9dxl+O!PE<8PC+~{_3%T@VD4+$;5(1^(eTAsL-apT6R?bJGI zq3H9Hc9R6#K={83u`Ct;ohts*+f~(6o^s}#z$tS}E9aKa5BZBb-u!OE;R|l5YQ8W~ zHd9=!v~1?W(m8V%RfI2U&>6P&$V;x7zuBN88he|#u9h#`p~~VeS==v+$7S)nEZ&gC zd$Rac78_)-MHauyqOS1QT2ooHl|?sM^pVB>vKS_dk+K*oi^;N>DGO;1I%#c;G_9j$ zF+&z7%3^^mPM5{`vbb0lAz54}i`!)JPgy)Hi>GAqvMg4~;zL<{A&X72_*oW8Yf&_i zMN3(9ltoWj^q0jDS@>izN){7jF-;b;Wl<)JMY1?Y7RzLDxhz)7;wD+#EsOhQ@whCW zm&F^hcuy9e%3^~ow#edlS=4PKil(w?D~oQj=p&2$Wid<^BV{pG7L#Q$Qx-v4oGgno zWbqeSRLNq6EUuTu?XtK}7LUl{X<57?i??O*ku28B;yYPvlSQ6zGg?Dgw30<9S@e>{ zKC(DK7R9nSLKYKcajYl;S{(OMp;icAX5^Wpt}`8zqL`n|r5Mr~_0PO-bD2>$&&@)> zLcneuTen-+EvI1>0ub-!JEf00e3hFzv8r z4O<`pfm9K|E>lIG>q5Yu0Cs85h8hUCC6H`;GOuSY?d~^Tz1?wahX4ee6Tr@#vtmyO zB#VHZU7Fji%Vgab*MR^8q6ADkjBeo*1R#)V0@!7$dw}ahpe6zAvL+L@Kp@!!YHNq) zan@zB@1N^I00Pn9>w^UZAdo%;%=nl-cf_4Q00P)0V<49ZWczr}_V$@$HCNhcwl~|C zx!Rw(+U`sr&-7cS_n>kAPWv(5e!E+r9W-eL1l$p@+D*K5cV}mB2tdF~0(SOk-R|Wz zITr*V;EVuv=!_G4K_C$X?Cj6&_C(wp=Y#+RViT~l)7VGVzBbs100i6;z%JbqV}A%Fo&a{4c*a}-0*SIS^Sst2 z#32BIt%pqXf zVdmU1cM5^*CxBgMe;?Dr%p-tZW?r9h$LUKT+4f{!&$>)sLfjbyvX_8qhuPagS_Xm4 zBY<6IUY~Kt*-rqw%>F*6h29ZJH+wPf$GY^c#heKO5O7Msv_q%+vmXQ?kaz;vW#Sog z1qiq$fL*#J#{St%Ak*x@ykF}woBN2iK_FcTn0A=1_s4xfAQuT>m$}&Mv^m`gV3+CM zL)_o42rzC9Dz)WM+v9fC7i@z71PlUJyRxo3F&fLl9ryMOdb?mi{!I_~a@y&;fX0$$mHc^-3V*NS-ccE_PYJlXYKQ2Lcd?5-{yBx`j^=fIzAVV3(=x0j>{$ngp=RnoQUNfn*b? ztsR=jS(nMaf361s2q=nahp>PE1k#59c9}kX!JRg|qWI|Lx$oB(#_oE3XQAXx6TmK0-2+@7 z0yPO>mo=HN1p>(?P+L1RkFze5eg9k!0ubQ&A;tg%(vg4}AJg&PxF-nYDgo>=JA0mf z&CY(cwyL)MT-)QU*Jm995Qq}6+Ld)Zx@YW9wLLEOS*e9UZWFNDmAP&%bDIvWhd^ox zV27#Y&($HYD*|?QX>K={yE>L_5P(2(2w;cF;mlPa;D&&mU7Fj?rJHlIF9aaqEdlJ% zTb`T^0=pvM*3R7SzpHCH*_N#9IJp=0fk3JVcx4CXdCa9{2 zY7)RMYcgRA1d>glwsvS9XI&=y{<$6mAi(oOi~$IwBLOo$rsKVFPY}pe0`cr}#V-X0 znownEmNrDJXj{ZF+E!7h%94<_O?+4uniwil^VABl-c{_fe8jb)tQ%$;K7nFgnwPE< z-p_8`+-@$d`XzJ6v@(_@s})O4 zTOM_td1N%bj&8{;$7$ZTxy-D)=WZdeGXci&&OBIyKspe>F4LhGxCaP800Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1R#)l0{l*8 z>id8@fPj?%c4;NTIs_m90SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_00D0atQb&eoG?@wnx*wBP!w%To+!48 zLRFT8v~A+Uve3j(k(#Ggi1n^wm*pd_6=mJJ3XXbDz=nr#nP6wL-kEnO#)?sd4c(r zGiR4CnqL`;;RY%rZr}!SXuN+T?Co6)_E8tz2qm0E=(IAiU@v&H(`kKmY;|fB*y_ z009U<00PM)U~1vyU6Ct600Izz00bZa0SG_<0uX=z1Rwwb2qc4m(|Mo0!Z#CsR5BU2 z#x)=S0fz+A-7eGhkw%Aj*$n~^fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|5Cr%g5rzQ-AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0_jd*MZS`!-(#pUG;7hU(yFGx(u$dLE6U4CD+6<8 zjtVWWY9hDHn_E#acm9d`h6eM>%L22@=2ldOriY5OZ^a4voEJJfR1_@Kz7Z?hW?5{J z#a2zohJ^fSB zabNo0y?Md#hVQQO#alP`Gndx=&F$vWT5nx9_cNFA>h12|JkDHN&u4Bomu9_nnJM+= zeVR+N9ZuKd?Ps3PTw3=xx0_3Ay>;E(&s;jKH}^A_cE{V*+if?`V_jPJk5}(@f9v_A zLkQN_>Iy>*)(zGRHWIcTY#MAP{?|O%BJy90@Mm)=>&(w`Y3$!TyuY#hbG>!{n(OAV z<~7Z$ThHRzk%3@K+155efA9$L!C&07>5H8Yx>@rVx4flrsNskQN6_L(^7jL|0#pZbTtxXnEkx3(I6d?2{exO&kiC#}yHx6yh?r+>~K zaE8CQZJXk|HvIa4aeVjDx7T^B_iTT0!@IiQ-v0iN{KZ|B4qwa&H4FrA)Q|7+%1hO6 zwOr=+efRuDf4tgbn!mWqqyGPN+BPG6{oA(ReZ|)|`F)!|e*4CM%$X?e^N{n-c;d4i zMs?4tzIk!u)sOjoFD)K^N8Yfx{^HI}roMhhdDrmKUANq|toQAH-*0m+KKHj-q8VNO z*J=M+PSt*Y6g5w&}xri}RKp_w;EG{OI?6)Vu7-EoVGvoT1wdn@-!bqqo1f z-XrDbZusj)fA!Ym#(sQX&u&Kbo?{pO5cvEezweLV-a4e$>a+dT?=}CjWWlxJ>K^m& zJh5!+Euw2qKYQ>4&sO-WKR(|-@2oZ9>RvZDtmwA9iQo6>_1_#d;qq_%#f_fb{@%xv z>WA zD)8!v*%Q_pNB5Y2gBKg@O0&GAASF%-}mEunvfz!={KefWKYjG%X%7a12Ly-fXK4N5^G~dJ zE8u^!pi14p|LOPpi`!lN?7$_ExBaTWkNcu{mcRP_vmQI=hVPyX1p5Z}3swXN=(}})wb8Gi)V<7KyvO1VUB2zx zLUi*{Z;U?r(mRaHbl)~`?4T14^cOd~;p@4NE;(D6*wRbpf3@*TqqaD{DHv9QGar&EY{wDv2U&BYg zdd|>|1?|Nk`}d-0KYjP1zqrA?s~*Z*KF_G`eQ?t+dt5H8zwIk?u0H>gb^hY!BR+V& z?UCW8?e)|BlctskzTy0m_L`(DN++CKKzgZ{Go691ER+BEyFbj%oW2Y0=7@`N*gG^+Pl{nXfl zUwXj*WP{({-f+jcUx_NXpe9WiM8Q2yQ%xUb>|#&v5lOch2pw=rw=!4;$v~Raw|voc!kR zI;@_5Tp+0G_r9lc*wowR{KfD4eZi&Aob}WX0>qE)|1o~RGsf{f3f_6V`8B=$)tmph zW7(jCNBN7Dv3=gCH|u+&x_hy|*OYTR`>TKMJ7Hpe-|@nYO#h;ys`?tEy64PekG`T` z6LIfbPv|jv*(c)YN7_H~#oV)u>fXIJ-uL)Tm-wsy{qqZBrm44yp1VEtbH&^XjOsmq zZ8vk_yLJ4#7k+iJz_an% z_9whQUJT)v{(JA^ZO0ntXcD|;_KeCt{^}in8F|U;7m3Kz;=8r0pJ=j&QQdgzicPKN zFZ5S$8N1`eNw4lJ`u*O^LkCO~&bf22Yw(}J?!jIG?JN=DtD1}&GPHlmp#A%g8`S^s zKu9}BY#e(^o|Y#Q_zLY@v3jAlSd`O4!GcoleEpNSMO9JTsqNKb^)U5tb(GpiJwlzY z_Ekr#I`)cb#JwW+EVSOc2T>k-PCe*fV!tTTn(!I z)%xoG>TGp^+CV))ZKyU;yQ_^=pXyhKsr#x2tB0r~)I-&gYKdB;c2s+-$EcIlDe81} zs(Q5AK|NWWsUEM+QYWYr)uYr&s-_mGC#loa}V{uQiwaxVww9;F+hiJ1T*FoHqq-3b|1Q{ROW9qBZ-8mP%fO1)l>1tpf$GVWN%0MJs)x7Y-F|EfH;% zz2O)AafIjzRZtwO(;u(5a*}B0(SpG-g2GhM(qlzirwhW8L#ZG!Tko$EM85?^e`$h7 znV>LV5MLl@EevQoM02Z}&kmH8?Xxg2yL^5{<-$d?D?{2v1_tdCv5W}9DzPHc$jjwI zq>L%U~PrO7T(cpj{;vT1Xbg_|l$yTTx22tHqY-Ays_R<>X4agH(+rg{EQ* zEfs=NyH0FV>uT2pB;2_H?Zz6Lsv0kvKlkKCfthpX&k39sQuDQ&jeWFR z#WH;B)_ZOy?%8kLbA98U?+`nO@3~07Y3=Ul;f2~=vRdA|xF79Lw{HqXR`)jyA!uH~}6)C-j?ZrK;ux+_*h3&;{kMOV}!!B-n zyY4G&A=;iQ!;VPl?b=@4w!%Gj+f&(A*j~eZh5KtH;|SY!czAK!Q`uIyzbo5Qxvxmn z#RE0w1l`UE%K1Fwe}A6AGiLYXmgqd6In(#&rCA%@(>TJ(EMept;Tb+Lzo)${l1=Ru zS-dKX*F+Iqsl6^gzac;0sJ$sa|4$Zg$zqkSuS-c~QcV+ROEZ&#J2eMcr z3Vj~PoCAu^0O@l-+J|zlk7V(&-1Rzhjz(K6SH(<>_KB?gRIWW0T&;a3*Vf6k3hfK| zdA%&Ylp9{qzLKB6mc<5HY?Q?}viMdM#&m$TNv?kx{2@2}Gb|+=jv73$f62hX{m1Pe){$+(I&zw> zBbV=#GY1O-VKrG~=Iw3-loU@=4ocw^l}%B>G*C#TUCAUVlKes()m|Ez!e~K2%U`W1 zfoxTX0qqYVWR~lyPgBGfb`hP|LNq&`Vmcy@VrnhVQBRyTA{gt+OBk|A>m+JREe?A4}30cicj z8A`R5a*O?!oq1~B(va3(?6iD($dG|u#Y#z``OUDd-AcumEn2TQXA)nV%0riz6bezP z|C8U*X#L_G=KKbR#5q&+2E>lh8yGIuMBD1g&eDAH9P*=9EIuvQ4mB!E#NtA2q$t(A zMY957bzdY@dY&q5$13r6*2ucVFEAv2o@PpXMa+I2YRY@rL6J*W)tenGU3j9H#`=@G zHg0%xwa&Y$?yU0pb1LNb*FmMKj$8>{6^bbT6GYF-*@~*VrIqFL_6zAbyeN+g>wQ6Lt;|j;8s;QM||I3I)C=gPzPRf$Q3tk`N^kW zX3;EX7l^~}NLT!tsZDFguelgL$9Tu@{0P4o&1)fs#{{E!dB*U#M_9y8@le}&cr;g= z)ok9**`Pi=@(k-Rhlkp%G(7L+Xk^6dw<{tI)0=pvSdEMd?JQaOr(w7L)}D8cnzP9q z52a#AxH=%#jYJ9SV^u$Iu`xQ88aFci_NKqCI$*1LBhJnnqvxbyk99RLk5Nl%_M8*L z&J%_`)4PHBk4XRN@j5oPch!jx?$gMTJx9;$U|f9TKlZkZTL0{%JEG@}(;cd-?wF~n zj=H1H&W2PZzKl3VOp6D+>yYOo9TK~NhM3SN$sNX$HfrnIwXw1IdS#|M$GbMJcG5=S z4GmqTx6z?PY^*k_*+vHrv5jXAab2WsdMji5w}Iz2S=02G@63T8-yvEKh~>B(L)HbU z8_0X8ZBh*RH#d+Eo!D&gj#(}sTMlprS-0ERy}fMk$!$)(X`9*G&dwXd3rGvm)wi3@ zo1>0Tap$#t*UTjySV*sy>$cr>yo=7W91w_`W4P#*sBhN8Q0(5G9cLx# zS?ahHcV4NR&eJ9xzUTdJ+>zw~XPp-ZvOewV2J&q6$P`09%?;#wM<4cok4|%8A(jK; z`+OHe-?4Ajr@-C#=72h(X0JH$%`?S=Oycny?|k!>k=}9OHu`q!+qczaj@(A{ym3af z{>_1#5q*L>u_ikQK3_blWjye++Y=wRMVRTWjP3IW4py(c>^K)A+HycFx8WGF{AR{g zU_DWtlw!z_yMlanvqOeXbpv_l1H6DNjMB|84ys3`nDE|g5)`kNy&iJmtGI2lOf(_F61sY^B<2z8T&k5mWO>=h?oxuy6syn|G~cV79KNbkh)p87Mk zZfv`y+M;F~9eB@?o_Wu=B5l)K8QXharQP;+ftw7`azHHGb_`j6hS?3|R%*)>L;l(g zW~z7UfuUi5$?c3rXBjw ztV2jhdRj!)XQElg_c{Ls&=p_E=qL+Ng(Z%;IF&j84(m=hbvB$-G=e}Cl zew-sW8a;0uaPPVT*In&YJ8&KKzf}=4zFvVlE&@((YHV=tYY&avc)25R(euUtC-iOb zeFL1sNBH(sJJ$r~AU*5uS$ei00!(jWY+zF_th?$FH<^RwfLNJ>W5R1(5$>sWNipGN zZU}#H{%Py0+=O?_0iF>4$Q9v!YL65XzTOSt2io#{^2bKfkr#CL#ierDg)|Ef* zrFN~^CA&y(Y6P;5#*eLd=Z_zbbd3XlTyMoEW7dZp`Qzw$ibQG2vg`5Poa?d9%8@nQXKi5Z@oWa4U}du}t$;yXuk>bx^Ikq@!nUrS%8q z9D@Tte9LqFu6jnXiCHzGn#Z>te0?a0;r_JbpoPL9Y$&l`uF{(BT|zHsoV`_+!z7%}F=^Rr%& zn;an*r-l0OYPf0P78*^-?8_TBUly3*;_C#<0kQI1$B^}(7}5u*!)dcZ zwSI~r-|GhQ1t*?&MZTNAg0dXo31t1}k=#HYs~(tQ$j`Zf{ONrUc7D^1QnMToKWTO0 zU!uNQk3_L;@Zysj-}&x%M}8}M-WYyMW_9|{Ub*r46V*d%_VzBax*Bm!{zR4d6!B+z2YKbMwOthdJWHLH%su>)6VSv;&F~<38LrKpS6g6 z-gO6lP}JtXk@H3y=)sLd#k@Xo5&K34ef!gockCCrkyu?GJ#Uo#_nE;Ups*O&c^jmY&hBl zWXl1bK-Pb=-pxoJpzf7o$X(n(Zd82W)A?@xD&BHHG?3cGFBksBsc#N0cNKiPsU2%} z$u5FVjRyhhi(lIpf7a`jTOJze7zb|o%XLjkn;zz9+B16I7;ag{>}9U7byYjm4qKjx z*^|A)HYS2C`kTJCe+ho(KlU8ny{)6)-i@AD2N+vcKQ>|5jF&HtPy5kyG z-7#4mQM>NwDqeXv!@KSXM7l$7Xl!g}96Yc6n9Ceti=H<&HsduOZW6QO)KRq~H&DJj z(K~XdN65u!p-i9T>rq@q_JL|q%@#UHpN{h^eY!BxHocXx)2Ca0y5oiW0xo2v<$ze$ z7lo`3sMy2vt!4i{we(m=!!vr`7@a4b>}9U3dW!r#BkOd$li1W>ydd*9@5bgWk^YO* zyo+5mufN)}cFhy-&-K#u{u61Q17E-K+r#(1-Ps&*^t>^!$!VcWT-ozJs(4kcbyPU8 z=l-7A^9vDRdJ|*Y^Cbsde6H^#7xrv9AeKEx3F|{Nwmr{keczS_MG!<8G!u&>&?R=qvNv)*1G>Fqy3woB;O+<5J42hDcT+m-{ILH<)1vFp4m zHk~zldw&n^!o2DLKJ9bmWo1(>gqP=6+DZ(yB8>Rcu zUs~tJeN0sktJy{e!D5x_U&4Ay0J!`Gj}=cW!?-f7fI=z!_xS zImR}r|2FO1O}#YYYNKh7oo}`r5bH)9`)2(GnQnaZNph0NYEn+(+6+}w%hY+^`R3Ci zz3u?^t8W~C^NPPjV8>z?J#TEEFJ3R|#!NK%ET$El17CEKXAZwA0!(jW?9n;zwjHOw zF+)6 z=8w`W2Y5pGW>3=UpBb-%0YQ9e%!)xfb13huRnEvrkkApxRU-ZRQ)+I{W&K6O~CpK zqxClk=)Z!i|4OU=S_=JTkiW^_w$xvspuba3|6vaOu~q%6b3K^rKZ>URM4SFAV)}3L z=)Vx8|A>wLJ1hE+U+M8)|5iqSzDJ+2*S~btU9CQ9^&iUDf0Whu74!GR#r21J^&j8X zpM%%m2cSQ%+FJfSnf_~}b>(ll=)WGVKfd~$tk56N)*lVlAKBKQrq}-@O8+wv{m-QI zKjYEof%UgX>R%k_6M>y%r7o@>S9Pw)@6Da&|1n@iEqgh#a2lD(3>lD(3>lD(3>lD+b!6yHPW zR=}51`G`0~9A zOc66h%oH(G#7q%0MIs{b3?yHl@%0&IKvG0fL^L2NA}Jy%;_EZMK9iG0XalqX+5j^^ z8=wt{251Ac0Z9?s0BwLa;L$oBt&>)OHb5Jo4KM?=0os6QfHpuIkQAW}&<4^9YO4(b zseLQMiULKvE<*gno8!&pIN)1gz6Iu6V9bD-9%g!o2F&y@(?e2(Hb5Jo4VdX+rbk)< z+5l~UHoy$f251AK0onjX62519m1!x1b z0onjFKpUV9hz4i_v;j#G+5l}JtpII+Hb5I-251Ac0nq?$fHoj0LK~nBq!pkI&<1D& z%m8hGHXs_H4bTQ8MQ8)GfwTg&0onjUv;o?HqzG+*Hjq|;Hb5Jo4KM?= z0os6Q;Gs51@hclVYze1AFp()Dm=H|T3J^>PCIk~^fM7x}5e?7=XakZWv;o>cS^?Ss zZGbkw4A2H>1EK-i0Bt~0gf>7MNGm`apbgLlm;u@VZ9p_Y8=wtHiqHmV18D_l1GE9! z05d=vpbdxyXalqXNfFurZ6K`xZGbjF8(;=#1GE9r0BwLaASpr{pbexIpbgLlXamdu zZGbi)8lVl(1|&sj1GIs(0<;0z0BwL7pbgLlL<6(|+JK}8ZGbkAR)97@8=ws^1GE9! zfM~#*8oH7ekrquv9bg8S0cJon(5(QGj7UZ#Ba#uxh-5@EU!d^?noNsAOG9MHWXNR5 zn1O~FUpNLRI zD3Tf=6cLJK$OuJ*qD+hsiU`F*GGxpEGr$ap21sNiGD#5<8Ht=`+F(UPB~MRN@lW_C z{1g5u&HNK?3Acn>!Y$#J_-27`7G$Q*lqyrIOsQf9OsS#`hz4i_v;j#G+5l~UHsBX8 z`Nd0V1!x1b0onjFKpUV9hz4i_v_YCDMZB_s-(HhLl$3>(g_H#|AY~zCAsR59$#kZ) z0;V&W&SW|hGe8@l4TuJ41GE825!wK4AgusxfHpuIUWgw1Kn&v;o=xZGah|4bTQe1GE9!fTRd*fHsg;fHpuI zpbansv;o?HXn;0A8;}&C4bTSC3eW~<1GE8VfHpuI5Dm}cS^?SsZGbkw z4A2H>1EK-i0Bt~0gf>7MNGm`aWQR83O%1%MLAPfNIy(%SG?g@!_)MBgnyQDj(9+OE z1_OhE!GIZ%>67Ub4K&OEGr$Zm1H%fK_hH_LhdlT`gNHnL$U{T~=1UZX)PU50X+z8) zYz6p4GGsDjQUfw%GGsDjo-g6~5}6nw6cLJrWXPBSW`G$G4Uou4WRfBzG7=eWfJ8 zA|sKJ$Vg-)G7=eyj6_BvBaxBFNMs~35}6;Z;+H85D`2LGnW9{qDdJ5HUv;o?HqzG+*Hjq|;Hb5Jo4KM?=0os6Q zfHpuIkQAW}&<4^9&<1D&v;k&-Hb5H?4bTQ?1Ck=N0op)X0onjSb#ch zX-I1?ZD4w+h(w7*Ne=b&iV&thPOrN%T>^K-d+K>leL`IZ4ge?PnUfj+jyM%x-}Ci- z+T}T96e)3Y*%Do{r5%_-O3VQ4xrZH>k$ZiPozv%@iK#5qQR(RuZSTsq0z1dfv2$i- z6FM`ClflX0WN@o<^mgVTy_OorjJ8^Z_h!|-AF*w56Zr+c-%E87a}96L{hoipGVSBV%`_$$U04=1QEId{wcr1Qqo!808_=&&5U)lRB;yLz#ec0Pa`X~_MIq{r$&UnGBf>f>*pvTYs@OVPY3yf`pzhfqmGA3DPL+BU9~zvCG&^#MotA zF|HCZuE<3_7*`ml2M`&FK*Yn@t0L?J`@lZ1kL;aX_Arg|@KpHSto6I;IZD#=t}uhF zH3Pbqt|hZ1v&`Pi5)YT@9*(3a(|ZsbqzB0|$TG+>csMeb9}6XuAr2A;iG##J2XPQ* ziL=C6;w*8N4xA-3EI3P?rMW)ALkJ?_|2+csQ;Y44FO{=s|ig z5pj@ll_BGbXpkWtm7W%rjNy}vYosS#?h50~y6B8KGpN&iP%}gsqG>)vNe!G2QOwyn zE5=o(vtqPodJnp{!QAch+-I7A#GPHG|!-UsiKsosawfU%pYV;8^6*k$aJ^^x`QXa6OIWHLkpq5;u>Xh1aJ zM_~A4>%{yBOtxehw(W3Vfea_{BJm>eBJm>eBJm>eBJtwa_e4%eQbbZjQiK_h6p<9= zN;GizrUu(N7N%0j8ps;R8ps;R8ps-QC2PpwpT{PXAz>k5Az>k5Az>k5Az?|(cR#k% zBBURrAEY0oAEY0oAEY0oA4yI>Z1WP^irh_Da<}ESgMo_N%U&^q-0O4foIcM{mAaxp zF+3jMaq$XR=?C!yIqC^A*Z~l~vD)3RT2g+7&u$DKybr^N;lp=aq|SWD#dlmN$h7~C zi-d)Qg@h%w2@9GN8^i`vYlFl=Y!Dm71`+P*F5JnM@YIR$)b7WX?Gd&WWEqUzM2y{R z8CMt%_JMtng_DJ+dlsH85r=jVadso(kgza(c4PS9eHcDzK785->~~Z>i!7#ca@AIvZWo#V8u0XW#mhI zJ;~RTd_9?Qf8FOk&?n=Fl!jFI4NU3na&giR(ht%P(ht&)j7vX~5xj`!1V{oT0g?bo zfXto%NmL`M5!GrD)ocyNwjvoxD%ZfAG3Q#CGlqlVU^tm(IK*147OTxPt0mTAwOB1y z%SN;GsFSlsWYUbuqZl;kV;79+i<=OkMV7|hhf4t zHL$Jl@Zy|`a2G$^fa4&w`ACdLhD@aJsNzX~o z$xFyf$V)uQOWfxS1Yv?OL6{&+5GDu{gi{oR-G^^sqlXJe7wH z~ z3x(Qzp+L$>{2+c1Khhw6q|uuiJoJjTr?RaerN<@Xl5xpt;F7hKWYx9Fs&V1C@Jw~# z75*yI{FQB9f;nT(m~*C?Gggb$ zVzpRp4vGdc8C)N(57(E2u8*t_*N5xN8rMfAgE?c)S!2#bXUrLM#+(r*$$fH}Gz!0q z-^K6Zca!UP$#?O)@%=8*xyC4QkHq!}+X{@c26m8uB)-35lrTydC8!D1#O|mG@)Eo# zUKB5i7u_8%N-l~Q&2BH6MsI4cH8ye?tT4N+kRRt)_>mpq|FCoHJkvA_(K+>28>kG; z(uNcW)k@&yg_x0T$`zn^K z^ZTCJ^waug&wc3ky*0IaLEE~g1oY~SgRd(6V$^3Fp*_#uL z>L2z$Mj3HRf#3JxzgKKH_wk?ozBju+d079Ag+}#H9sd5rrtJ^=eQWMHxxo+1r}=$v zG=HUc(+NAmM^CwVz>1fqi=(HG{@%Y{?Dx(ErQ7;H^{G+4rNP@PKIuEo?|W~}#rF)_ zaH_b8vWxva#s-b*?;h$mvB4K#`F*c{-E+&jXJ7LBK6+%<^3QJS96q|=!PoaG+3fdy za&gI3OZO8^eeZ`e?<=2jlu^C;w>A&#r}pssKA2pm?HBj$EB1TxFD<^f<5Z*i+s6M6 zRc`rIT=J@qt{t#XAHVP8lg8gyzGALX{r#h-Pi*_~VSe8$zdgS2nykap?)N?YpA)b9-=`P(eQN{T zFS>N)14i|hMyD0bJ!-w*_rI4qx88TJ6UE7I@BHPomf>65`27Dqed=( z>m^RJ{iSD{PY-v=#w`z)-2L#Le&3UK&3SBk;2^*6;TtaRaly@1#>qDiIiuMzN>9Crmsfnf>X=_U`>P+`du87f7dJGjzd33A zzZSGwBu2~0i!QkR)*1fl|I1(0=)$Si2y6Z}R^$llTaPw&$ zE;FjXpL6NOdw>3e-}h+Q+IDY^S4Gzqboy$=;EmzxC0!mm_3k#JJ?9rc^4Qha_a>0dP`h731zV(q+EyBZL!}?8+eE;hp zzwgs~4=L;3wMqc^Yf-BXk9IeX{%X~|TCjVi-}m3814{q(!sDWay$)}1{Fg5q)f-p7 zx1{*9#p2FaeEt5A*#f|aH!WLy<&^u3>UA4_7+-(l2jb+nmG%)tTdmUg`I(JG^4?2jj&(u4+4F zUE3Cc@X7PEcy2bB% zYWVx-uek6)qxzHY2EB8_s)pj)TgGZ{54geadu&LH0Z$c$2lBdC`ph_fuZP6Rd)&10 zCEp)@-#?!?<=I;*k1>w^^n(eVrsRzgN8dE?Z!_D?7en^u`Td^xBz*D>=e+TyR(*~b zfmc6z!})E5seba;TR*Fsak+8yHZ8KZhrRhzMgu4^iKLY(v3zmF2v9{FagW&Vqd>Wz0dzVN=)&x(Gmd&s_z^?ph~ zJ#fRi(3W}O>aY47QDE${Nz(D{JvL5H}wsB`W>TM81QF@oj6{Mz(yrr6(MBJl?U}KdhtBrqV7HWsOh(u zHg?>JYpQn$vwrcsj?D)?Gsj%P3darBpeKl=Yh`z8n@I<2hjx25a-)qlPC zo@u^4k2I>+cm3hBr|+35x}^J#y~{uK`+Zl88+OZ%&0#ax{NbCAj=Ha#=*RyQJ@{;w zrGDRQ%hxt4Z4h=`o4=X-&S#;yVibJpziYq+*9y8ND=ru}K5S!~??3RE6%PrQvi{*) zUtWKs5diLm5qQ@qjf7`kb|09CretUiS`@qMH>K}un zs*mcvOay`9`#sqBr02w)uWfP4o{fG9pS*nT$n&SI6gT{2haoGD6yfldGe`HCRPvNj z{nPOJFZ6x)0WtbF{3kH~$RmUaUe)O1)vd#W>Blhx{?cv_VYh4FZFu0M3&c%4_u=y+ zkDAiJIC|ZdQ>V=PmnK*a`>gwf-(M56$$87k~{@duwj-R8=>1^fdRJ=A>h1>utq_MLNHi|_o^&$Rn} z;#p(GelMT%%ZGRT_j#lG(*-|2Hul%^{MAqYw)aELu52wD_V}6Yf8KtuQT@qV;SMqA8mzec?lYb? zj{f+`zjSEbZKJ>X`6Ex6bKV|ri%>l2(x1LBc_Mu6rvr1ZdT5Ei`nuNZnr-@3cFCpp zAAj%2rbhLqjvtIaeV8!oTV8*5$Zv-WsIS%Q`FURVzZlh<`)XhIJGz-TNW{i#7kBad z-v4~kwlV#~iODyoH2V41*X#JJ?`*%KP7T)3d0Xx3+-)kKGbzu9&N5AodzxsiD z*N^vY|5?xtuDN8<{#O{)-+nNm!(Gp=^;bXI=7EczdaaePhnDZ2`oKq@8Pz`w`E0{w z?~L~Q?z!NBFD|`UgoW2WpR}XhhnvDjZ(ccVpD8c;tFP^R&R&--6vnoyY;DiRUEVUP zzpFZ@=$w21;jjMB;UAuJ#8%;=-uh+DUd>)yVpMPVUZl->U+l{!WrH+^SwJhs1`Bw<$K=$ZtX?0jq1<-`$Egs z`SX|J?UlH12 z#iEqwZ!ONCJ^8lSuOOhEZ)}_%Qk7C|Z+Yc>Q612hi0yvgkFUyquW3v5wao@}ZJB#$uxY&?5M@26tc8p$ZxL6bSTu*PNPo6`5 z)QZKY<=UY}WrOb4S5>SAw4F|{(_#7n`Bg0!EG(}qpI=%zw|xH0 ziptW;Kt*VJsH(&4Kv~)T^UBNinH?-$cw%5?X+_1{6X(wh%&!bpHTu&rp{qjSaU%vs zQLvf#U-Mv#$bT)upUtJLGd~;4=3-y@zdvs^j*sqX?(yd{M~~R`IivSroZY%tAIM^jD1xhk&jgnRmj~Ysz8_o@TpRp6_-XKq;77rWgO_L@ z%Dq04#m92j>w-52Ck2lVmTPO}>T|(G+9$H|Q@Qq3aJBZCTw5pCDzq=;=k>DqQf_!b z`$~TPS{55*u~8P^$l_a31g{B>4PK^glI!2eVzVs1m&FgV*dmIcs{JTG|0Ij8viMmR z+hp;JEPj>6Z=whWf{$vy%eC#Y_(N{`XTb0Y({x8s)o|3{f&EJc4(>m0e=&+m=gbMr znORy{KCeQ!gQ^DldfD8H%1{hro@QFgh&P1`;2#9CiGUuMuaZ&DKAi1r0cLD6m)S&v zw&WfGX#rKu<^?KC%Vq}30<$X@md~#sAmrXapv97aZVrXQ5au~ajJAs?P*rgB!2LtZ zFErFoftDwt$+&Uj)WvEYwNMz>@)1gZMcG%Jdmr(iT&Ch5*M~pj5BtOaq{92+|A{}u zAL0-3hxkMMNd*Do5AlciL;NBBq{926e~3TCAL0-3hxkMMNd*Do5AlciL;NBBq{926 ze~3TCAL0-3hxkMMNd*Do5AlciL;NBBq{91#pQ|pYJbgi^s_vNb*`;Nno&N;2D!<(L zqqNF-3o7Q#EfaqgS(VoX{w!Dik#C$oHB!X$3jF)1;ZP@yUG`D-Q3SyTK6}%n@elGb=}<0Tso~c z_p@7?=QEe)e&)K}vbOt~$61%=baZM9S^&Ee711(x*c%!ny9zubK5`W{^ru#yWwmQNG^d~8^?C-wQjerC%0F)nw0?k zVI{KbbvW&s3tMx8K)Q_oWZy@!ua_yKDc!iF+x=upKXRWC$YcW8eJ1xF_iiP?c(xMB zjCHsDX6|n;GozLEcbP5iux}wXi6p@INhDp)9ghIxFCHQ4Gl>A>Ig@&ed-aMywvYQv zZ(pY0zgOcl-g)2@j}Z0QNWgB~+ig!*25#@y?f&W7Zte>Lu?R5EW6_~5(+Du0Go#1o zr_AW5T)#`N$Enxn%k}%f3CGRSzNhJVhAu^6T_9WLI47ZBY@v> z$JUOQ+wJbIn)to#?mzKY<_f7Gkg5G0@4n;Jr-F4RTr*p_Wox?-+Qi ze2E^9oIkS(I2~{1e&#Y>tDWu_?>y8)z)J#*OD}11u2d6XJg2$`xV{?#yE|UZ-pvFI~A= z?<-f^ZRL-1-~^knVYLI2l|8%IF^0*NPpe@Z-Ku8=+iGJU*T@84WEm+3<~HFpAs z)Ntpj-V$IOd&_fo&z7wINY-_Bmxou!=URKc;+CoB$=3e1w#&Niw!e1wc(>PMe+cY~ zfOQCepSuUxrXb6lFs zY-zXG?eY42*}|E2WEKI&ac1>bw%;w|F*Q95_w?XSKP09f;F=h&oD~AuM8N7Ntm|I2 zHBsmF>i#%Sb`W5kWk)~Kio_DYP7=$PvpXZeICRFz?OrBVbLsYY_RlN=Ww0qUMp2S|{bXM+**v+P zL4bZv&yir)FLvA0vlWTED>x*MEoV+V0mg6Q8FPii6R?hByLIdK#NQcLfI#gDFkWlV zE)$N-w*IxY$GV;geZoCLz$pR7w^LH=mktEtjn{bfiEe}4_3gGN`hMJ=KU410ZM)Ka zf3La6J72u|MDa@1braPd&I^HbAb?$^Loe9hgI)ia+s&o@8K{9k`VwILrf=VHXYL6w zo(*Pja6fi90s;{5mOyR&ka?VS>FwQdHV7n^fH{5>dlk+Of#eWiJST@US4j>5#&dEw zbCvWWz_?GZ{>b*bNz{0=p4VJAm)Xvh_GKpl#&34^Yp%A6@tmtYpPF{3dc1`yL$g+V z{h-l!ZAgKlXj{ZRX-o&%%2ci*J>J~UT5sLYx^C`oF5}fZ-A|grqFJR?jTV$wRLq@K z7MMA^A~Zduef76IrK<7lVCljW12ZcsODhARt3rLw3!NP*(z;%kr(9UoYSH}JNhVE%YuUT zvieZLNB%c=_P9m!x_78AHpzdTl)m)~_ZA;^6y&$dt5?`fe5}(hKd(?8nwQtEz}!?P zvZ=1Qsa|AL{m7@n$fpM8ZVe-w8bv-ej(loTPrp<_opwzl+nSk&Hjiv-5&6_I@~M@% zTkFWCHjz(zL_W1OcWYN~ln$g$yY`V!9U`APn!9z19N9VYsf$_JHL|H&+H5+px%|gCn1YnuH>eN^2 z9H`W5sMPDI)a#?v8>1BVQ5y778a7rMHc=Yxr8H`-G;O9d?OT-Jw4__}R!Z|dl;-`E z=KCux1}iNGE3MlotyQJeoSEbz`rTu_lz+!_UP{lA!N$EuDn+A|K6@*D`zihUEByv5{r6G&@2m7b zKpAjQuzGjrS8D_ZzMZ6dwld>87V#;cDQo5 zUpf2;G@5$RD?y^48r%K{alDFa2kId;_alA@BL;p1lSH(M;lY9DhU zKg<8ZTg}zk`c6BQ`#CyLUPnK_c_!<+rFytnAJ>0++TBgZ*O{f2;b?5Xd*kq#&p35%Wo2l& z_O%H2+C~}k3ul+loj-f-oIvP8?FYH_Ct2)}MZSppT0L1b5JgoByYO#RWKHmIqPNpQ zAB5ZOtOpwEXASe08CV0+#XDtDO(ns(vm*(VHb$a9SQMCB#GhCUJ+>bRX@e!gp`sY^ zLi|*%n~|#3FN)@3MP@Em6v@THo9g75o9fmJZ>ksBR6p{mF!HH^xm&}?rbdxZjU%6$ z)YH$a=VIm+nwf_-kL=bW@~LIyQ!8_~){#wZBA@n%d}?d%)~;SKl8c$2Iz+a0G;JQN9sp7lSp%MB151V_ElL#7B?~Cw6lVctkWv&>M1r`;NYhGCz?_w^ z9_GPxn6sV%a~9DvoZ(au6cZ|9IuWyX|EYgf^>)wF%gl5yyXQB*&FN>7~-58>YV$Fb8atZZ*OOBm|gKc&Z)4oSM2N! zcd8rV^mU|jZeQoR{p{*SIj17dWuu*Q``ed|v3G=%cYuBBK ztC9JSbzJn#xW_h!wcB7`E6<5+^E$Q3GOsTy8WNqv;ZgHOeJDaDW>_v;n0fEW6%{Ky z>yfF)Jh~)QtT8N{9+hqFqndH6MCgFHL>_1mm#Up+MuE}RyiD$j`sU?wW8R^Xvt^Us%Kt?>v6JW^I*P8Mhv+GKiT+}M*h35w zgT)B3pBN=Zi~WTVv&0-RR~#=+h?@1JDTn{zqKRlKnu+G3g(wg$MJv%-v=MEi<{z?Psrjc&&5*L47g!aU z3zh$w!YH&$VH8eQb>zuf9m|lbZedvl^K6-0;u=MxS&14Jqg{!HY&5gb*0<1RxzOtR zmHF9*ugEGfUsiYaN=?lh8bI?n0P|JVI8aCHoK>&$^Pu7T)3=?^-fXDdjnE@c$5`yfV`#tQ!DP~FnJ{VrY4v2vum+D zU1|=uGDphIQgdIKiYz&$I1~F$YHF|S#NI*7@-wk-eb)2Du7=i{*ptY2b2;e^wB$Q4 z(WIy3FW%b@qF%+mZfoVV6O&^(F(Jo^*-4s$9-_b9+a32@a;~#GsJoinb9sB;4<3KO z^yIn3>rDc#g#@>!1un}1_jf56+n7UhTW}qPG>>lYZyRH8d4E~kf)gD|${asW#FDvW zg$^*?#pJ*qyzlYb-wtiHU9uACLHR0>tRbEVE71)563reWw<2LLqS-;tQ9Z>T!HH%+ zKcr9E|B3pan!nkklYxuZn?f}A^Cg;HMNUO<9z?T8V4^wF0j9f{T+-G}{eH|d6Th>8 zr4~(Bfj|fk_eHp;$g5$(ll&0Aw$T%dawqv9>?#ll;gP-w?;#r2FyZ6<5dLZK%8sQ| zd=PdOP!Vl%E%9MiJlo^JzU*;-kza90yxHRcDozN_9{<%D8V@sHPWMN0Iv(lC9>?oV zVULITlH~!SK}B#L>~a6V?D6#uFx|!ElJ?EyP5(P%vJY8y6-Z_+JQE)3i|`=PsD=qY z;)ihm$)EQ-@hBgJT?GOmyq7P+gGJ*SCj7b|!rd+`-ThcUK8345YJ2Q5E2#_k2w6PG zdOLeC;0f0JMPSxuj6IEcg&4Q1{^|cg_XsV@;Y>^#b`Y2oF-Ok!a!bOovWPGgfCR$_( zFeB<=y(ZgPE-ADhZ*Xt*@=1#In;S8* z_SSxW$KN7U`PHXca+%ZHicHzZO7Rt$kY1vlW4l=af3T$V%UXZZi>%s(C@$-Mg%5zf zGCRy@)Yj7nK=FD#EcwW~lfPb2=(ozsx*d~|olLmkiG|JCgBAKfKyvX3#2x4@B|?X=);r3dfZ z`+{vgJk()>UO&?-6?&0EN7N}~rH?OJ=_Tq{N>)Y(CM%~pvXZ1@YGtmM2S*~lXgpdp zuh=m!kzgP( zLD*GbhY2g?@8nDQ=Ze-9342lgcJhPb(c<{vl>b$SblfFL_^eB3bM>HBGd+D`6t6dl z@+)v%eSsSxnp6&)`gDD+`b6D&Vra*$=En}WBpsC2O+QQEOa1l}O)K`%gMk|n*p#=$ z>6`9las&6;+DjTY^RsO0Dv(V5yh1j5_#!+?G^=64xi{Djs0YH|ei`Y~+|N>%tAIDc zT4R$B^_vei&N}S?Ps_lbN3OfCkvl;>xl)NwjDypSE`CPtu;-7TcjQzbQJ>2` zLlQU19^97me|`3fQx|y}>Uh1$EuqoH*H9lX+Ei+&=LTj5i=CnNpc^ke_RV)I{5%}s zDv)}pT|<((fXi1`uBZO&K!1{#Mf=+B9hi(SELW#dL70gJw-agHei* za6T9BU$1;Ef%YbFTGAJ!z$wGba4NDeU77zx60dEPL$Pz0-1FivqB7q_v za`gm?P1OU0EqIDBjUtg&j8+YY`_%awm&sE!i;vHNe8|9eoP zMihsktr6@occU3LTdhWlu2}>l*zyM^d0btBCc4+-;Ey92>)bf`!5K%<5Dnt~y zLawSpuKZ8J)lnj$v?t7{j#eeShyPajFOl%(WK^&W(5-+3DG2}xauoo?8kNMlJAw&& zo-o7zKm}Np|C>{yDwUI=txCFeS9a4{t_G+F2=}Z_PZ8E#LGsx1A+FI%Yx(0T-~gTi z-XVxJDn2!ObC3GALv*X-9sxoOu&MxiUOQVAUWkq?R{`%WPw)l$3Ws&fj z$obtC{d`9xysp(PZ@&1)Ic3?W?b+jvZ?B4k-+5U~8CU<0NcjD4Cim(4+PhZvriVXx z>EnfMBH;~}-JE?;%Wos$4@(D&L936pvOie%MfMZ7b&Z7I{qpvXN1yePY)!%X1qUte zT$X)&4Ebi;rBK+X>-%k`{mBn z>hBsWd)+(#y8EeXXGX$n?>i{}%8xrm!cVn6;PTHd9c*QPcHrAvU+q~E3BUPt!H7?@ zWy?Q)Wy>ok6zyYWf6{mK*K42oJQ9BCyK5i*aQqpO@J9#qThigYmR9!q|C}KHJM@Q0 z`0Xa&_FVhqMA^fiwtkRz^|@B|=FTr%^L);AvhtZjIvOQM$ja9|KmF%|`^)a#<WqI)ofZi{{>r@1KFR763Ewrd=xhHR!^Y1d|pX7D>XxW`-MZ&AQ4t;L8wtICgI-Hn+e3)72C5##q@Omkir;(OZ(`n-31V zyVo;K^>Wtyt#C<%>HIk=U#VRYGrRY=!OH&TK&Fc zzQ?%_y%_sfB>eO_dF}tW(Xg`L>3Y+3g}dDo2|ss#>D9%bN^y9uL#xe?em~I4{_y=> z*37OKi-d1ICvVKJ2VWZrKlJsOt7b2FJQ_8dy(6_c%e-rCQZ-*-zmq)T23wuVw0nD- zX4^Ztopbfe&dD!=`; zXUU^d^K6-_`cGE%uUadw%Z{4oS|_K*M5x4kS>@DwClrdBi{$x8_@~#@-|OaLeYDkT zthq#&Q3d{#duDUhx(oC6J7&W)4;HRHMg~KK|Sv{>UHthyAH` z)2nZY{l)%bf3d&V-@0jkbpX{uMHB@p*>+u}r9360=T<7GwMyE^M8@`_zWgswFO`%} z)zV4%W3{i3qh_Hhtygx`I#G(~B_t!2(vhnk>$vEfagS{d+uJD@ul~7c$`|4FH_sc^ zaQzx*>-YSQmUrLJeQejS(RPv@UuvdU1S%ATa>Yrn9*qbU)Qli{xvP7XznTn~(c?cYaMB*VcB`6c78pL362W zeeQDhvAwn1Tidp^y?r*XbZMvEUa#A9?^n9F-|INp*V+BGxAyr|Tle+u<5cB$G{3s< zx1;TKm#=N@54t^eefGAt_up<`qW0SPwSBvz?YGO@+uGLO+S;yEoV>Q%>vgH_mnuKe zeG;8dRG;7L6V+4Q=WDv%Rds*8a+Kl`pmGm!$mKHqXK!=Lj_u~zTfgV+a`x75dHINu z{!3L}b$8+P60^5nT{Qd2jrAarX|0|OkSE6cDgVrY`idf99m+?RJpUIp_mpMLAu<_p zifqt#&)oBoYFrbmi6Pa-Liw+){C9R%{pLk-o1NWGWe;C4ceeUB>*%oyXLs4DzC5M= z+J}18&+jRB{>-jdn3b2`S?=Z(*2~IQMYFOBvz@&hJ2TfgmFMi$w=?sdQw^NGhR$9i zXRoncpow#;sk7J2&TQ_SYT@h^|8H9R4+GFFF%x%8_LZK4kCPMg>w`Iw!#w;YFMhfW?nb!5@7u_KG*PLHCpjoMfLT!)j#_K_E- zzA$F)BkQ)rB`o)rn#D3Tua?T8S6ItEp0`-FWZ$H@qh)TX`IUOWsPVlr*Ek+${T4p0iiq&dhgCHE{MCI(vE>tmsE0DIkg~1BterB4 zQT-&YB{}MYl#%)N=O-~O@7Kz6BHO%9ZL-Yk%Zi4?EHO7~-lz}NqqFgcM~_-3HAkzD zRh_hM`p>FvhRl`sHfPFh+0&o(&12+&did8gRoR6~^o~_~U(07{&C}#wq`0gS^K^B- zT=E_>*y-dE*gvsS&~tyaYq>g{Z<9@J{)uU_iakId@!>Xxha$`8TZ z4c!!8e^K`~S;b`yjmoxKkI0@OA5mRaZ|okiviYn?)D!Ya<^&k6@}`Y(o?`X#`;y6Q zrK<~7$7ahU>O6kEy8`yCGD!MCY)b;pmiH7n<~ed>!TepS-?Dm#4cgB0e}!ew|BWm> zM6!yO{hKehCGy`%@}D)brLwX}@y<7|Z#Zn;E#?JI)s__O_3=R$UO8v0#dBHX6HAVZ z&N(_dEqYw^=vevjl-0?R2ATY( zlJit@rAl5`WbRda&E@QE?xvCt)VWQn#8$Oe{{xwvs}3(!N#46Md0Qo4sid_^-ccF< zr;^_4aKH63(L=2U&>a1qJRGW$93`%WDmg$^Iz%N?RK`4&j8qv*)ZSw%c}*psspP*Z z>8ElhspM2OhS#Zc52^}YQb|XZY*xu%)g{-fWT`qlUhVzwL%H{e+Iw9k`>0+Xr<(h# zYUxbX=F?QtSAn=p?M+a7qt#w_b)%2fEnBH`&#QA=)M4%oDp9$m>hM~X+^KROQhQN# z@jp~DLM1mSl8aSxoTjVJ6|22wD%n*fQPtdgRI6@Ld%aYf+pA=RN={Mdj!=8~DtS>| zH&OLtkm^E-N={ZuTa{dabXKtBXvc zsXk<#FXlTRvZ`s_{{3pt1z8i;qeh!Eod9~7 z=_5@4GMNDS8_ej|HI8+yzrjdJ>RRBMnh{q(ptcf7q`!&I*VcYiSG)Xj@q2xB^@ICB z00M~#ptp(HkOP65B7k1j6#3e5U&g<7j03Hx8w7&Zx1j5*8>2uk-2}YKk=N_o_1BeS z_|%n=rk}Nm0D4!OMuWCM00I!Gc>=X5sE${b!Tn~XvB7pv6(rD5b2v`KrYa{^z!4p8Qf@eyN5O5Qy zDm}C7b#LAG=NJMIsCojn9#;LGxB~6H}ML7@5wpqJIhnmg4U0)F+%@AWpx z%9gXsySG8t=dPb)2xKw=^e2-?m%c$Dy$E2B(rdiZt+mKkx{Vm^&13@At&i1xzf2xG z)i-!%`UqET|B#=m_o&c%2-I!@ z=vnO^A6f?i2n0s}dlwwbbgYT-PsdTqyf(Y#&_1@enb+gm*&}$@&T*ktnLz;k%8YTO z7nwx>z09ofq&Ibg0D4pqG4nW^XDnyDjOGyOuIc8t55pZmD7wFgyC zW$#Zp2xI~Qw;rWB4!Y0o`vqM;^+6z=37{Y8JbIbmcI2~mjj=r*_O^Dlj@Ce+Y6&3s zRm+#!A&|}l-1fnJZ1*kEc{`tN%@AN*YKA*^O%DQ@rXQKspY)KTcq`!_XTcr>f+k?= zm%RCQB94j9X9}N8?_Z{j6a7dJ0=7Qc+w^F4?P+CoajUNT)E=_51Ohcj0DY@D z_S_i)i3p&ViO6ss0=0(#dRlwNf|l$!fx0Ho?*6)ucbsTu)c~K&8qeC+8|16DjR@_j z%>>Yw+B`b64FXk50R698zV6!L?Ix00$L{fUA7@r?Gq*R4Tjq`}J%a!QYKDN@uDXwF zrd9l|Y)x_JzO{ouZPCNpL4#I600QL+U?0lUU>^e85Ye}Iz`;K=Nee#U>t_@zr}_c*(cYkNPc zyS>$YzuL~9_Ej$dp*Velwl7mF&YimE!tzGa)>dC`y0o+Uh;SzeK)@z|eXvQe^+O<$ z+}P*st)Du%76K3mmH>JfEKh2KKoA7b%gRxNTjjV>3IY&-K)Mj9tev;Zxwq-kZ`uig zOd??GVJ7v7zCa+|380thK7zDA6A7S~l^a!?o4u`EEtG;l)e=BHtCladLm(Le^e-75 z@*uD+fvVOQcm4LUz1_Ao96*we}t2(|G($)tR2EsM&6}y{(FSP$vYcivV(5U8K1W1iTYKFTJzk zN(evz0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##Adtxf_@2s49$osDt_0A_bR9X`4FL#100Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafqzi%N*F9-9HMSr& z-Rzzn3YkA<$>bNAh|r>#`J3EX5*r^Y5?NxtJnkefDIIZ@OmoZnC@;`|_O|RWZ8mnh z?QPmLoQ6VRI|Q^Q*OSsbHC815kA%Ny)b7?dCjKoFerxT$!%x}oo=Eu3t<%^2y!UNU zbK;7uka>hkCaGkyN~Wk}s!EPj$uyN5rIHerOjpU#Dw&~@s7j7e$xM|PDw(AcQzgf$ z>Td%vH%V_sHZ~mCRFz$E#$OI($wgC#b{uDp{bCg(_LCGEP)`C#mFQm7JoI zQ&sZ3%6&m4|4_+k>fGrnIYT99s^lz{yr^c=RC2yb z7O7;hN|vZ(sY*&!a)Cx+oDp{!x*Q&jDWD+%RTdO6^ zZ1s+uE>6Byof;-*g{d(!Po60;i`7J74!2HCkoh8H9xgX2=9f@CdwwYs?c!}keCxB@ z9;e$;y0<^wc+=jX3F!G{Z>h<0axo_=jXvyNsr}2E%%45$xaj<8C(T-5OdB0jxx-X$ zMCF=GWNKa@lZDgGZ{_6FZ{7LsWBWRLn<_t1`|Wb})?J@{-rm~z z?rpl{+wHWsc0arxr@GFr&)&MPx6j*KcfR}BzRuoy&9|?!w~5Lp%1?COuE)J~U!N-9 z@AdBblwmOHo4IlZH*$?UqmeWLMiZl%{I9vu!ui*tY~S9hJbPblt?QeYU2kp6=ew`3 zcx;!o?`hxNT}xmkqeg-1Yb&FTQE2RBv^P2$osC_LZt`R#yy=Wnzdq-ylOx5Q55Di7 zti#Mmai5j%7^gqiK57&hJ&oQ*Ut@P;fU$=$$QWY$#n{`}$0#;N82cKdjM2sz;{ao< zaj-GoI8;@(s^yp2m)tw#!bowqM!P<{WY)hU#XXi@e0TQPSy7$c{HRSO`{bV@vo~Dw z+b6rdA+z7?Fz=9q23Xmxp8Dz1K|hs7ig$T;%bF!`eIF_ARsYr%AMW%YE4$70ji0-3 z`Vo=h?(=`Vyy3v3Wa-(L-!GQEXl1utyZD{sANilG{LH=HyyUjO%bn{7cX?;;kIL?S z#(6EST>qOaeSV8qCUkm9X5TmZ!)K44SXTMRXAW!sT$ap!q}|YEUoDl{YiBpua)pQ* zGj!YA?P~r~*y#bu>HQ%MCckoMq6f8V;{;=YzNA%` z-LAXq)XO8q1!rvioX=@_dtCsyXoQMU++CfwrZy?BiF=c_L7yaXwu@SQ)6Y>`ySJLU5lL}#f29x|L}kl z--;CPK5*r?2QFM|Wfz>b*H1UCl>^qk*AYz~J7}gXJ*8yg#$z{I+4+5*4CnsqK$*QL z`pVJ;_sHy-tLisid*jQ>@U@S8(QUsp;@04>UeRRT?5?;^o|NFhoaM_##x4w9L zp(O#&{g}$Kq!dp7$ z9+4X+MgM-XH=VveeV9=^SzdDbahLA$ z_T^S*3p)=x_HRc>4eHRM=hGwp-Be~Db5+YFD~4Oyt)`x}ywP$g`kiNfY#uq{Zi)2m zAMSg2##>f)+x&ia%ozNbY}duz-wl0uVx+iZ&q;GWnbynd;+C2J_xs))yrpoU{(LayHhXT?VvZM=r3sBK-8NmtN*{zd*Aoqqh)uW@b$|_ zO*mT?8aDKr!_L`TUiW3MFQ00<86RH5zyA`uzgcxU1iK{ppKj={t`-ao+W}MvW&_ z2AG-wT@lVwL}9()Z7F_;7|S_W8v}KfLk}dEL!l z5Bz-NHBn=gvD$dScv16jyx+q|6s&q968^r|AGaO-cWL-`z1AE(f6x)SmQ_tI{rmGH z8e9?yukP^EhZidlN4qMUkB}rh{j=SzVc;-SYyT!?K8XwqNo^AN{OATB1mgBVRi?xH`?bVxTjpA@V;qQT-z z&x#ax?VmqwOu>9ByTzMN-4))@NVdG)yI;uXU7g^bbxjl!s?^!QW-1?rP z88^3mS!Vy^hJ&ss-rve@Goa0uBbr_uDQ;$zy#I91t7LYIp|2b?>(yw~JYCN4%bJWH zG^EeSJqGj{yGNf<(U^IrJbB=WS!R}W<;8sSEP1%pJX@wyV@7s~d9L1*#6?K1B-az! zB1hzkJW*fd3sW=@4Mii-STqq$MKjS{v=9ZNrD!Eui#DRIC=~6)PGV=#UUU#0MJKVB z*jo$}`-r1NiI^^Ci?QM$aj+OCI*YlYi`YdRElvqNg}k^b)H-xfj?A}X#Mol_*@bznJSTF^ z>#WW7a-#&%5<@9kQS-)%r*5`RnYYSqSxenbY$lu7#%f}HtBH5Wi_4l=q}yoT9WS15 z-leitQ|0Z=a;>!^L94Z1GHhSHLJ8X`uaHq4B@*5|VTS)!C9Eo8hW~r`FOl%(2{Wqd z9?=RRn9l&LESPbHGUk&~-70K}4)Mp-|5WrQ4{7ksU3Y z8PrD=6()uh#xQFBC>s^63QHR`|B$*`YFVz3T*P)PSLi;ukd?wH6s9l=*{Y5_S*v3L zbJZ;@%V0K=xh1YqG@6yD7}F>$(X+47OwYHXzJ)f+g;v+EOyo9vMOKMcmw2x@dlKA*zt>=h{CE4wY%-d9wX)HrRKge682IR@9&PJEgP^OjJW`yD!=ZXj~Vo9;8x-Y>^#Thq9S}JNl4NQ7VyP zD!hplFTjkb2OZ9KRH)F_VfWUHP6tWRzJED4X?p{5ii={xV*WGAY)MGBKvPU%h{{ov zqNxAuZBE&-rs&x)mA6RQ(k9ibXpy#cQp#H-`N^}KAl0O8#dA4+Y*NVTwduhoDgCl+ zlGeG?q;-lEmvz@XUD>K~7H{Q-*t|w)q~`rzHY zeb$@AhPIG4w7q3Rvn(6>cV%6y*rqISP&PC^W8?_wDY@s1ZGB5UI$73yVULcGk+&7w znA@KnwjGINzSW86$MtvJTp(ZHN-$5^=&YQ?0rt%06~I;kVj{(f8O zJSfLW&kuU~0rOXTtdk90yxtVbv4=0^Xs$e>N+?IOz?5Tm2bk_+a#{c2oyS+a9olLG zORXHP0y|7txp0GgiDnDYydq&QqS?$^$O}$1BYsHN>;6bi$0L8UNhbpruQ!Eg4)GCm!{k4J@^2x(WnB_%FT)w-g06O!x#pgbPnR zv-zduk2al9Xgks7o6rAH-1~x1`DjxI zr#fg(V!)K;@94|&=L)&f;x=GjEPs~%u)R@mmOpo;9VEtAW)iNTbTwBGYBkeSkQlEw z2{^Ta(%F~R;$z=@x57`5=qixRE_ouXL~|EkqFG<$ zRV3_1G;`%MAo8QW;6!tGKcqu%cliF)13Wn;@p@B;W;b7=nJ?;B1m{6C>jx&9`#QjM z7n6%-)9_o%kDTgb%5)V-CYoLe>yM*-L2e-OYZ&rmKafutv~P!Ie*6+wfgm6oMZO3( z6b)*a@Ckkh@AC6;qPd^74p)KHZiWxb;@Kqk^ktG8DXUr;Zz0!u7%w=Jyv!LI50l^d zzdn1#sf#?B?#ll;oW@^ZYrA8FyS}+5T5yT>9i{k_d(cI zAhkVqnH5z)`{df`&@PakqV+7IrC#fx78BhQy~3qG>d{N-dSzWN{_6Efy`G|1ck}{; zijh-37*Z$-%Rd-$i~5Z9c9qre(D8pmhx0FQaFV9}B*D(Ti;*+s69tJG_`X(lBJ zo9jQL?plVr+w+7{Qg@Ni^8ls^}{%i{jy>`dG*v-k^Dar{^*_4Ug^2l zA(8Nx7d2kd__nS`t(Ea=$*3A1T65c#z*tbvT_KAcy{d~`rE6!eJ zWp6yF#JIKT&`9`;+e&uLIpPbsGvxSb%U3nBvOnwi*w`O$Gv(Q@n*Fr$r_eBP{O^N4-utLtYpm?g=k&erxH+sN;4 zEl=wI*FBznNmldeH#-*&TTxbeLqXr>zZ@(3GpYW4@66~Zt69JQu2cT|tChWJd128t z1II+dpWiX@q_O)SDcg9)gxTj^_@0&h$x*|Xek0mTs7;^w=$|F)W##7( z^KNrrw@&VP7AAw{pt%6Hyy;PDS_iG)9GIDVFK z^>QnFU2N1zEpqmgXCJxulppT>H4^@0uNjkOT=y?4`@I>HcAj*f9Of@>JaI#hK@!Wx zo%8=T>YGoj>^0Av_|H>*`G?GY?dYwq{_9Yg-KOK%MJL`_R{E)|J4bK&Mz;LHnb)mu za9<`iCj=J1KK^m|_xw^-52%Kqe~Q*OI+pdn@G z#$En%dSBUvPrlsTVAYYr%KmghP8(75bR_&)v;WK+{nHh4XQ2Aq!^+;2J!<1FS4d&n z{GSHL{&k3uJzTV8`L)eID69POWoPd4_pP$fU;jSujpCM(@W&g*wLR*`)zPSV*V?4| zy}*7MdBhF2UYDuy_BPG7cXB)D>X)69-@n5j1RxL)0X>C1oI<0;0{P>>>MPJnN1T0& zJvj!{0IGoi1Rwwb2tWV=5P$##AOHafR51asYfn|&4626!1Rwwb2tWV=5P$##AOHaf zKmY;|2$+D^bszijKYJT+GpG&%5ZD0%=;aQ;qbLL*009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AdnFRme&hq>5jw}#HO3g-U)?7micOn zP-tqb$UNe{tdN zVid?tn-cSMb-I~(rre17W|k}?Yd%XJm6~VERMnrY>R)+pR>;VXn&(<4r^ZC6#5_dh z{3vsx<|27M68`Bm_4m5DSRZY**qcjq8CBp#)9an0*fuwN*}mDJ z6s6)flNZKsHcTGLHvb|Sm6%~whuSrZZV`IO_@l@F)uQj$^V)gEu4QX%J%K8%Cq<7HfnCs z^%NOxj6!24qrK75=xpp_bTgk+vQT97G>>ITt zsZfj8vIe93@7ZVM;67sq#LVwyog!rZAU8=yywJh9s*GmZZnVZ;uH-(kfS2p8Evoi5 z-TJM&`)A!6-Mnj43iI!BJeOr3HgG_!bg5<5vdt_h6l2GZ6=#bakuMEe>4;F{P-u5K z;(g^mwXKOi?hk+D5BdXJ~;iikL~O1ZK`~Ywv+7mQZvOO zP@yQ4D^7a#Xhf)>q9fpr&fUiqOVqA2Ro&j8>$mH(w>C}pv3U?c$kKcYKYQKHnz4cpvbzg6{x4Q2e)ct6G zP$a$8Q(4}2IrrAvU2E!sN6#wa=A?Z*<1N&kN&eU<)k>a zud}!A>+SRQ)}8M@wy(3dsq$5K7fvrRd+XIjv!C2p4-%Qy>e&E!V$7fN&m5?)C=%A8 zd}PV2Svzq7OIH!qUg?Cf?bd-#I6v(>*@ zM~_`NyUR}XoKGdszeowjcXLh~9th{_(BB!ukmfp+CD$LHy?<})(3Ui!Ox%R0% z=Tv=XFW=c~U|-hIIn~J7YwYYbu`g@toN8vDYVMqB;p`PSdoAtDS~;g$J9}-My|#@) z^@{3+aza`4I%hQv)yod$868p;oO!t=fcIwGFijwY6oSO>B{T%+B0fj>ED;Cy$;wvS`@YkwtQ+M^V{E z?W=#T!^va&$cs~77&G^gbz9;RmU~OhVwsv(OXbijtmPihTdZ2LZ_?b+GPl(HNqn37QhWNTocq<@7! zAa|^$9IgtyrVuS#`S#~0F)i=c%5x&yyiRSh%1lE= zQe0MvdAd4ZuJ)B1V)Gic{W+{_mp$}UZ|+LF-tbnd;tKV4HCGR6HSuRnzu@X4v0(Sfd+A@+G%DK7^BR~NZXERIeG~*?9ZyKK`U3ne}?_>R{&Kdym`WV z_|M=T6$UCH#EfT^u!9LR0%R57Jp!yMVF&$Z_-|Ep+@p53D!`s6>|nx-gg39z64i0@ zggsA~;lEW0t4f&R{~rEJB)oaTjHZ#7GBFk#ON|SRWyVG3 zo9f(KDtTLFTwz>gu2DNH%(ZHBgK?Ajj>=u9lJzQiS0(Ss#JJbop!VNa$pTxA#tX)a<|pdRrz-hOC7V?8xlD|=jkU%)<6UEe@qzJ?vC;U{*ko>2 zxnHQ{OO<@3lCM?rjY|Hll5bVAMJ3*f zKnxUnh&{z1F<1-{L&aajUSe-COzb1VqF4+UBg9Ctuh>tF5)m<4>@UU$Ar24+im~D# zaj+OC#*0J5q2e$xK^!h7iX+4%FDnm9_7i0R^JF+)VfF=D1L#4KToW5sb| zwwNR4ih1IAaYEGdTa9upL56wtWVDtea^)j;^+mpDAR3BBqOoWqnu=zkxo9B@L`%_1 zv=(hdTTxi^K%(X!atuqY*D*tKb+YVr%p&u5wIGoqVj7(yVhXL2btHZtRpusoA9b{+ z_fd8I73550m6&awlXv$0KI+6c0JEK}!RPy^I(Ac!3XaS#i=ji>!LPP=RFgI!#iDhV z^P*+Gy-2Osy0>}lG`{qZ^u1Mk)ng~M?oruQk4|EOpH+{o&sxEhhgAWp`~r#q?_brLSV zjDKhD{Wt#TX;CL$ZwhQEW*^@8ztrO!P>D$PYRK)8|fo+U0Y&(m3p0MRu%cXH;YA?Nt?xII< z;7T2Ex~s|6>A>Yb?Xl&D-@L44#_LTE&T?G!(xgX2)J5c1j@{0dKNcLjYaMpFx5?QZ zdHgTqnmpr)UA*2T>{=KFmcOsrWm!i2?`n#-zt2K1>uzhrcM%OLvfDNe)9RYFt=x$& zC1or0p6qwBweyt@Gu_MN%;p_3YL|zO`p%ZO61mjvt3a}bc!sRwDL;_AiiR}|`DH(l z2hJGZ{gJ6YAiD|#0$Inaejs-fjcOS3$9^Ce9Jb#zPfqdy*;PP&%9C95eb^VzwplMA z__591MdOO2vK=R}!o0S#6(a{{oB!jCjtAR(z<)!1T3+nQHplBtVVm{3iyw*JRWzx{ z&Vz049++)zvf7RubT5<3+fDy`>)0Vj_>gELU2>?#lhWVvqWM~sU^vl=G6mmk947hIhGyC1{sDv;VR`!Ft^4YOXz^<$WO zh~^bX#hYQ)iV~)qB$FpkOMh}X!8q8LFm+VV?N!1ob_mQYKII6L2g0A-+U?HKGq!kNOK=tN zMp&;R>!D8gpyA&8UA}3};9u;9I798VK(dB-Uc^4s8fuSAZk4dBQPrlwG@^;RDY|_cV#p_MtJ*W>&=J*2FN3^OOxX#vR#KD34&H<;p zn%o-oJMeEgd#v!}cE#&W0#2<}s;3Nm*_Xbebwzd_+^#->*_Z6+?RZ%CGC8vm^K&*1 zD)HeFxC$hbPOp%S6MPZwC)(67;hp>t{%-zP3-TxWAnYm-2;l|32=6Z1)-d7zeh5#> ze)9QwlYJ0&6>#RVgeKXCW$|i~t;d%91jGGBVZ~ALGM#m{p4bV_Dhp?HJXqyB*ROef z&6S?4a=hLYR#`voFSQ{%q;<{|3Qw;Gk?ulzthWcZ^`A2Q8{-|Q-o+BUoFOX>oywU5*V zd^{@I&iQOTi3L-OC9AAK_qfV5K@6)n=-V;_| z~u<4E_$9CSLZjbyj+Y`2Uy-BdCRsR=#S>_`| zaYbw%;=hT3`55~-z;qXrtLIhb&^r#E>0{O3RUnx@dm=2&p!MpKA18Q{7+w*w7fU!% zy#N%PY);u8>O?C2`gv=P4Yl_qoAG*+%ck|dmmlwJvKUd3oCooo6qtCj6R@$>{)iKl*_&X0Ib5hE)?_9C8>)VpcHiRY5-p-v>8GwzxB;~o7y ziD$gt6ym90Li8h^Q-%D=xJvl7Qvwsuzd6iwFO!Ss5j|G!+|}?Qo~{DP#M2XGC7$Xf zPhT_pkz&7!kiCfK1o`shtl-4+0SC1QhbZT}>$n%5giNyZ5LC*|%d5X_^ zlZd?<5&d?pAA>PV9PDXCDm)f^q<&>}Zg6Arsxu~+y~6Tz{~qMV)xPN!Y26 zLG???eoTfb##LnJVMd!3n92CqVWxYToY@Omi*M;2+G>C1p8AyySAk?E!xLmBp!%h6 zKLUEJ7+(?cc1%VE0i9*NPaT|q{^AFAqlQmkmc77}fX3@hA)xwQc|QVroH(Q+I}ZYS zY+wS~@E>--u6vnWKnGlM)=mSC^s!dsDv(S-Jww*tMc@bWY;kA}L+;`S@*(}Z)xX8h z2g$Aifk4*Z_238c9C26;LmuJ>@)1}3^!ao@Z(z6zq+S#BVP8DkX8q+Ger)qx^`^Yr zXZB{B%f92n`f@=}uP!G2KEd(M=y;e2M=i^(w`Pea+Z?Yqg>BZ~S>i{c=ZV8Bvh!e@ z=LTk*k8zmkUM9EAu?F2nz3Jy=3|E02{hBY1@v}hSDiC)S63uu%%!+4w{E;tv92Eyt91?H#Sbt$-aQ1j# zXJ|akd^yWE9 zt#TDeZI4}MC3OK;$PzD*C|>pPOj-O z(CnpN2-V-`pub&0fBS)cJ72$Ss9$~5Z|CV3$n>i&`o$alVu*fmK|f-xANbY}B}Z`{v4{lHq^tyZ-wVU+sQ9dmJd(`wd}jnQKa~HOD255ZSnJujqlRdd67Sv z<%!pu0^3qw*#08AR1Vuv`R&v4>8YTw{lmegJ8I3LiFB;>wKq)v=U+WNrVy_;1-1)( zVcSdWQaNmYQD4~|9JcoyY`UY#u}!3znHwiZNJm@lC^W5H|Yej4xe6_s- z^VPm}faxwK_tmZ(_R5m*u|A$?aurCX&z=Y?GkB3N!5k*KRV2KfFrtDP+)I6rd~kx9 z^O7Awm*bpBpD(-m?vEQ3dD7>2y~zdB`mq5&AI$6{x>qFUK{kg4CYyy0Gu_MNvbpZY zt6u-h(LQ9;RUnycdV;JTozXw$;OFDnu-LUCWG~`5O#Q?`aN^l-d#DqM=OtTCKl=AR zp2Ra=Zwm2LzkuP(bQX)G|A!Y!4;bG(px`@i#^F^yxwx-mq_N-`)4&BR#E&#p_MN zPWf5)`Z5*=iajcV^I$9v2+UY4ae(PACI>d|#rX|)`@_dmcCG@+jD;t{N;>uL3;CJL z#;UKX@(^)Wkj?|FALI#6I3OLFBBJflFoR&$)(f!StdWu)&$e0p&YLgKVZ0bxaa6YB%WcOt z>mNxA&Nlzo866K3;goJyKDqonPqsN;Z*to#e;&_|I3FVZQW2a7!#qAP!`$>`d*wiP zF}Y#BeRa2U*ZC1=SAk?U!z*Fy=Lh{jK2+>g!;riCfxK+UzdGIE=Np?`1p?)AjFuROP>H@AfCSJf}(3rY_Yh@*M0oO`l>H3^DWB2{Du|6b@>uS}fgHh(^M3%H~Cbg zf9=(m4v!Q)E3)%28;uBTHaf*&rhA!uHah8%qyDx>mXFsNT?LXEN>7m0qSp#v(z&nb zRgth4M`?uhOS8dA=Ounf|M&Gb-#Ob`5F4*Ig>j1&ymz#|i{VI-%H><3F_d7VN z{BLJ;Jj{Q2*BpO%Yj1Bc#_LUCmGzIo`w6c07rR$v=fNt=pV{`|XeCqC&?|NXt9zN; zD$ngwueE9vY0?8WU8S;9+Q{NcTzlI^V^#i$n@zB-v{Fn__fj}U?>ld;R18Nv@ zUq6tqzkJI5>nHe-WLJUIw%KK0QWtOqG4TS4B3K_!mc<{)o1~WbEG4#(VGfDcH3;hI${&ZG<*sd$qc2|cX+R4%`pY}@h#Hm$W8yu|=dcgETqy7L+f3~1M z>Ch|jdZkz|Yw1O{?#j07MGF0dt9~(1e@&hK(mef*VEX&X^cM%|uY%Igzv{OF^y_i@ zxZ`WbH(}vc>TpN`a3W5H*n~0h|u3)px?FDZ+@SlUTjit z&PL4w_1nZhX369inTXJ$nE9LBSrQu`D-u~^l9;qOX10?Tl}?Qnnfm9%JISMw`PNrR zhC;E$@=`KDq67kAkcxzUShfLSKp2=Nu!;53N)7s`uTjU(!NbFyK@ITg@#+a~iT8Ct zLp+mKjvPK5J{&$AJ{&$AJ{&$AJ{&$ApVRTtjMf6yq|<9nnox#NhERr3hERr3hERr3 zhERr3hERr3h9_@%*wWGhB6=cvp2_C{bXJO3DUve+kE-yf3Xk5S1~^4HMa%{`ML0z` zMSOh5$7gD>h}eMGfY<;vs8npQJQR}O4kG_pc-I&(r#RO**HRVmDzJ%o6{ta_yb7EN zoC&^04xhSA3$UVCQ9if9rzW%{v?R3Ta~nRlQH~KSEUd7w!h#wQ8xR{X8xR|~V}mF^ z&%m3(dIb$n5l<0M5l<0M5l<0M5l_+WDYBx-iXtnDe326265$eGq{J5~X)PdJB3vR| zB3vR|B3zOa0&B>uA+v^z8sHS+6fqm%6yX%%6!EzMpBt#PB4Pt#17ZWzfY^Z8fZ2f9 zfY<=1h}eMGfY^X%ig>0-X#ueTu>r9GYCvp2Y`|OKy1KlKx{y4fKx4O*X3=*&=P+*I6D=4aeg+*CcS#TLiLBMb-w z!hjm!>Er1$8toh)jq~h)jq~h)jq~h)jq~h)jq~ zh)jq~h)jq~h)jsg8|u7xB0kHwG0ct>OKy1KlKx{y4fKxKoCF>KoF35K>)TL+m3C=wqx6|?c-4c)BrU=4Okb|TEMy}>!PfSvM$QHC{Iw! z2_d6C{AJyTbsy#AAk_SBE5F-{8sO>U=`$PP>Er3+6cHN`8xR}tVHh8VDJ>v2AT}U2 zKn;iuhz*zxhz*DhaEgcxhz*n$5E~F15F4Nd#0JC$%m%~;#0EG;#0JC$N(+b$hz*Dh zPy=EEVgqIaVgq6WoFZZaVgscG#0JC$#0IDVu>r9GvjMRIu>npIu>rAx(gI=wVgpxf zz%MoMjbz$1U>mRvF57_fjPs1wfb)#=tY=8R&x-G};`^-d6Y&%A6In{(^CdoCVnvY< znGl%}nGl%}nGl&Dcj2QHtp$Y0gvf-*gvf-*gvf-*gvf-*gvf-*gvf-*gvf-*gvc?} z05w1jPy-V+Kn+j>)WFgLJ~!ZV13ow4a|1p%;Bx~xBk;Zf?;G&G0cwC#gj2+9fK!B1 zgj2-B6g*6!7K?}thz*DhPy=EEVgqIaVgq6WoFZZaVgq6W9<=5`Yo!Im2E+!$2B-nC z0kHwI0kHwG0ZtLI0kMJ7g0zec_@xHkmeInSmePv@f&-GSmKWJYc9C72=OCQt=z`dE zv%9Rx{4q-=zsN*{7RAip>VoC#g zr_cZ~X>rVKr*vRytf-3SUt6JgmXc>FGv--Jgc@~5oij$A?HL}S&TygL`?;)875O;{ zWr(=~waRd{;^_~b{*d;sM)Vx>S|ivKPIqL~uJNc*{iu$cXUaWLoZ6*0j0fX^-_9CO z&A7FhVtxG2&ec&OQ|QtU<|yVU<|yVUUc=-y%ol~Dyw%{H)BxR&+F2FT9n&4t z9n&4t9n&2j0j14HKxsB@2k85xS&@VxDk= z8Rm25bLMmAbLMmA^Yow3>u!9GCxa)0Cxa)0Cxa)0CzJl34D)%7%;yQQ`_HJmz9>Df z5!nSh*a-m$0SE!=PzaFFFJU%dHefbjHefcWL$d)!AETeHMjuZG*-cm3#qJ`z$S%${ z&Nj|A-|?6JpT07mGoLe`GoLe`GoL4Unu;Zhs+=Yg()FLgd|s6U1zqUkE#WQUE#WOC z@s=`vnn>uEWPH!*ARYi703HAy03JYH_5jj(9^Ceq8t`S9(V5Yi(V5Yi(V5YCq9N0N zr>ai<;zT;TsSH#ogh9q2r>{ZA`qaJ9lI4VSAM=DG=syDkknY032r`1K4zfDP>L9Cw zwKW(`=$9~gF?lh0F?lh0F?rS2$%{FPIm(%%@MI7MM;NdS2m``^_loz5_nLOzE1nFK z7n2v07n2v0SK3Wp)e(6yK{7$6o*)xSiT{l15Nhs$P^T7Zqy#BJN{9`J4Kgn_Na&Yf z^fCGveT+UvKl6+}wjJA^akd>#2BFS4p~g}p)Ce_RI9_-i^1|_CF!~sMj6O!c4jKJ~ zo<6eyvjMX~C1!&(Q=BwwZbExS2KEYjRSA2A;-EMvPFgF@w!hTiU!nc`0RBt(Z&iRL z(yX}w_MED)?ips?m*LbQOr?j6dHv_`B-PbWCUO`0`z1OR+TV=5e#4ife1uq zPG(MKP97>}UDVIID1HeuCo?BACo?BACo`v?nUk2acFmjtdNK*CN|=E#)GlFQJQxq$ zTHIRPTHM+?;MU@oFx@fTG2JoUG2PXH>5k|wfa$Jw`V6(RRcR)0Kny@X(rnCWE@Msz zKnOqx5Dx(|ejZHN!GswBP7~E}j{uuXRZNgfkW7$Fknsr;n}|)UR-1^=fWTF&z+vGK zI0O!_53dieFVIg$1N3APR^>l~>5l1+>5l1+>5l0x(CLneB^@W09sS9MgrlC&Gf7y2 zjC2$rlW#ufo6n`{BD;9ic-5#u=6Th4GT3%(JGLF$o_V&Nm=oJxcWgVJ4ANeAq#fIi zv?J~K?fC7r-EU7bza(LE{bw*oF-I{+F-I{+)%H0GOO2&YS4*AHFF~jg>U0%qWEa^* zc5$6?o$HY6j3kfX98yeX98yeX98yeXCiH!i8PzG6Z$1-)(@JCw}iKZw}iKZw}iJ; ztGy+Dsi9MLh_Bk09vdzTE(?)QgSmBBT@HNZ8%HNZ8%HNZ6}=Ni=L z2OVkVmn3Yi|BM>N&dqTLaR+e+aR+e+aR)Ql9Zcw#-~r$P-~r$P-~r$P-~nW?2aqWf zJ)R5>3l0ko3l0ko3l0koOKtfC%fEkxCxa)0CljP6gGQlIXjG6I<$qSA1Ugu)I+$ig zKh2tpI-}0js?G=;0*Aoi!)5OJu73}}e~B8kqG{IL8f8_tZoa(LpH_#>^j)^CTO-Cm z@r@cv;&DoGN-N=%`ga8qmPnX^K}I=I&PpgJii6^yI4BOz-Htp;hhKsf#foA@v7$R- zMe#+kqFB+IwW0xfG6}0nn1KPn0AK)W)&QV`=pZ_X4pv_%Q)NHd;NO(tnPB`dei*;% zGk!c8ph4tDQbW?QB(=85tmA6S0Yvu!(7==QI~RN6!=MdB)F!2|JiDBS4c; z9rp;Zxm1O*#8@UamgooifqtMLRl0_Z&w!D^$Y5lu)X3n;U}P{d7?~_9GO!KUh8?vH{Ez`ZWS}f5wgg*(EeS#m@MN$h*b;0> z5VnLE2U~(I!IspFEy0t)`e1#qJ~d-~@O`j8Sf5&IeQ*uDD`!Gh2{QsTebsS~0Gmry z-sK8buwsI&r4uB|iE^f^a^f=}yXh*s*j;27*~KYh&9WY9kRPBYldvlP8O%}4Q79*K z6mt}F)JW6-HK-CbNa&Z~e&BxKeqeX8yH#R$F|U|c%xjS56;B3@LZgDzDCQ_M3XMXe z2mz`$1i+KQ?qYYbyV%|8wY&Jc*j?;yV!NAWeo4aS`p>{JU>UFsi7f;AfqtML=m!zY zjzla8{SwS8<`wgbdBwc$h>p{8Y#8 zcDRr2^7htmzTfNZ``Fu<(tvvMXlkrT{vQdya`58+wcI)*685RJ$8h7ocNcgKOPQT~6M&DZ5_l}s{Xx^@8M8aDhZ29z} zPcDgszkKGze{O6&%*uZ5z~YYQJb9t4{D&v5`MJ|!GW&%Mm$tZkzLmXd(_<%m@ZI;3 z@YmyenwNLDSzcFs;YI)Vm7X@~oj3owQDz@m#j=h2Uo!hYTd%URUTz;}C|D@!+>klmv3 z7czU&mZObN##-6SHZJ_<`BOiW*?Y`>vG?M)W%hXm^R7B&vXy zZF|`JD<7Ar2S0S(pv^sGG2eDrqdfCulhve&HIY4EXk%cgxkH+0PO(fiBN3oqK` z-Ow3U_DlcBDHTJ)k?<$4bSP-BMveE`*NRT-cGcO>{&iUWyU%WsBP$<&=D3@GohwUc zZ@KxRZr!cy3tN5m$xVNIQ)c(Py3dlMWgEAix2gNitKPA)Z`<$22cJ5oi>!R}HE;i| z=xI6LZ`42P<$cPqJaF2B*{gOrMK;K%<63#|N$vmsezcd>v==Wr>Vi)jtdP3% z@#BLp9NkJ*e!=k{{nmH9l`UI-POm=y-_D%?Mpc~)9KT5*L^=bruk?m2T4YTT=;rz~0eN}tQrlU@9$m20jwtm+s4c>V2# zE!9>$)aIdk=Z(Ho_4b{%wcEVjR`oj@#&4P?5A;y(zN7c=S)i)tbbZ$Me+5?cTh9(P z&m7%CJ@2RcG~WDrZFPsUr~Np3MRTiq!`=5C|3i*C)`zAnSu%2UOLd1&y_m7){l~59 z*J`YvIU!zcE5i2y*Kpi)G2edRlTe6fDs*reWkGGKa=*{ z?-jt_7tNcxef^?Uy}en(k*7b{NzHwAtIu!$Q=+=>ZH>OX=ZWrC_2TmmEn2!neKLJE zWX;QoZ*Nie-6s2mdQW{Ds4iUcT>kOeN#|u{9Qgci-hUk5ot5#aI*b22ILhjMSMtua znfJb}#(d+JyN=FO_x*8~v3H(6=6b95(=*pR+VRryYDHU5d{?)FIxf3!`hMqmPZ!mcZSp1RcK7va*yA(bmsuHm-k9{*rk);a@W=Z9x$`H5XR6KA{HldLo|&#tub%P2 zH}k%*27lrCRc+7zR2{8@aSa|gxK*9+-J7Sy=M3IpRd1TQzP0ZGbqo$Pzv`;R?bKP^ z{p>5}dOot|E?m3yCu8ick5q5<>Cj-G+R-0w?J}Ta{Eb%c7Ym=Akn{7mYCDW;pVDsq zZ`9I8#r0YHH|r2(?7X38$IbpD>X9rMcU$rYxoVcRf86r;t{<$Ge|YOv|621eHRjh7 ze&2UflZ|SY#sfxwIr86D^{$o;ZtL;=oUDv*XL!dyT~96TV1oyHFE;*aRqt4JOZi_P$~e;Lo^FRb^;L6kSoc`M`8QkDdmeb{ z>goGmR=qcW^~Us!G3q1gP>al8Ki$x(-n;s;{!hj~p;n&vMVAkkEmpnr2Ir0ZIkTvG z);9yrNG(w3cFtYPzhBiueXe=^PaS@5msP!Q(ZnmJezHpS{_9V#Zdk1z-NEsjmpy(% z4XgUow`*NI^@p}WAdHm?6KU>vn8umCb|NchG^7$@fhA-cxdJk!H zeBj}-nsRQcFV>_JFYllss+DS_sg@c*rJ};XFojoQLW~G3-m60bXn&*T|YRes&D(B z+{>>SsjBDwd+lrASO>Up&6VGE-reWHtc*9)3QpWwPrU^{>+|EycO|}R^cKa5f2GkAR`nY@@>>jeRDB?AoA$$>%(eLn^}v-Y;`X<(s{ed% z)4V1L>h-?+o~Kq`vr&5Ax4d76b?XAv8Sih%TR&&jD0Oxk96kN)OX{ine&fzNe$)3! zt9skFjsE%3jcSwZRj=43Tc1=9bo?bxe0HaG3^KNNYCdi6#Uqs3-}*iI#r_2kN z)XjTN6b(MgY=7E-8Dt8*qxr~?{+=#vFiQ8-LDVaqF(O@x(+*dfBk*d;5&Y}>yuWOUa02o{$1wb zo$8JCMX&Z<(^876celQCT=$EcR~x*Ty$~ zrm_0Gdi1&4>szaj<^x}+?aHgY$f{m*%s=Ae$9?LvCGFc!hICMCJlOi|>pUy0Z>b93 zeXxx&W3l?c-jjQID}O>A^+=ZYedwA+@mBA5&v~i-+(|#H>XhquAHMp(l=-(Yhd;M%dH=-+;YA;277Ox*5TS@ zwX61B+;iY{J*|)2!cEzaJah3yAE*!Fm3`VTyy!7iJ^b&N)LZkp)q8X9zJL3g-lohC zUi(gZeRT{zUAnQurg1yGUh|2qzxV^+0{aKP)%v^tq95{3mGnGS;VH`66qTu;A^Ac8 zfd~l%et>;0#EJGSSgQXL=jKQBkG>IF0K*`F00IagfB*srAbSN>XP=5QdQFEKeWC6w!zj<6`micr1>7F?GXQ|(8rWzHf8=AaX zbrFVkA$qA%(xlIzBsEsCUY8KvPMT~~db~ARuMoY8CsPfJC+nxK)S8beqg*pX#*nNz zK;;U|fmY=pl`J<0tLTYaIMZu>V?9@oy7ZbS4RBJoK!ppCA=l!9}?b{ zutf#mQr~jlt-ck$+st>Q>|F`(NyVMMyUq6{^9OUQB&&T7ncJjxyM!GQK9KNF6?{*b zA4>is2|Fe1lCWC^-`~xTCBH}V>wO!2ulQawKarBX5f7%7!1tkV zr*F4!k8iJUpSfRZ4@me-!a)h2OE@Iq3khFJ_)5apDtN7PJtc71SJWQXv&Y$kdh|Ry zySv}~Mv1GBl5bV=3kPtD-rbq+sAJ0)0#!*M@J{`myqSW(f=)gG`hB9)s-(faR6l{h z3HX_JK=pg_+_5DPI01?Gh5Rn)g!;%|kuaf0cYnch>&KG>Gfurava_>2H+yP$lGG0- z1)0X#hH;J>xU2djX*9l=AAj~A=a0{yXngwe`Oo`@_YdzM-aov5c>hF0fcFpYAKpK_ ze|Y~ynPJ;r$bhPhZ0b{2SE`<=?1oB;n-W4{fZ9)UTbTNX_XIny8?DZP8Op z{gW8@C(cgg7eEuOUjr>gD!r}tR;sU@qm&%6j6J<(s@y@~w`ApaZbSSQk)i%=@q)nb z(XDN{jF)2AKCaHcyRp4YGTj`vHH>vp={nO2s1y-uC#`zY;osCIfh zojTj=a-BNso!7dZPD@*_+vzk||6ujO%Jn$T)Y(2%eYowN;{{H9nmP;1%@Dt1J;gIc z{X%!(m$Nfloe2Ku9Z$c@Zd&K(Kx7EHBR-^hLmJ0rs!k;>;HbfnfVK-111Qg)tCtOCZ?(uBiD#%~#&~ zidr}0#)d$s{Sj=Hx}P%*)}C?%Vo^Zv-&kB5YeFDg0rqpaVziHC0rqn&KONRqQTtPm z>r4?xpfU;Q{acyV%vuo$Ccu6UCPR5;6ktDB#-~KjZ3jhwSI-^t5C5Ufte@dOl|wyF#oCfsz7x|CX$w1cAyYz<#cL&x{oZ z7hpdJx1lC-0rQ8?g_A;-LtOBGgY>I zq}S_AtMW7A-m0E}-oI7v&bXuMD8PQMj!(Vn-ZT5T>OR|3-5Jl@QYouLS^J&pSx|;R zc?F#N(Rp3k@ypt;wByqbfp7$z`%z!(G@P+$i$JUhuzzFaNwAJc2n5^Dx?HD`n2RwG za9e==>$W)aRir?${jAG%T9IpDYy>Jwfc;xhvWy!EfpGU{xb4fjMz`iE>-y*y+X9i= zKYARU2D|G}^}+g4j({5i>`yn8nZqrCVEb8@J5#sT#XJZ^LO}1|NQ}i82t-?e{T%Hl z!2FREU_VDvld;?uDC_>!{hX=W>t{X$$|IonZ+XU`F9NY5z5pY9*{pp4>bGRiCY(MLAXX@6vmvJw^zpCoUeMMKmxgVX^rCnWF`;~Tl+942*fO9|UYn_HO7HtuT6#@2d ztUL+U5eb1{`&pOkG!k<$1_Eviuz%eaXTFLQ2)3VfxlSu`4UCOIMG3HfD@vAeBOws( z{tUN$S=Z>+JY`)U{bE}nQu{}bqtjq_9jZQ9KgtnsLxBD1hB9-wB@k>s>vCu6*1DJn zfk+7G{Tqp~7z2T53$UM~{REglk^=1KNNO^c+X7|Xzq+3@b$k8Hhd_A*^!_c+81zLT zRs`73vGOEXMonNzs+2(UlhP-YId1cL2nUG7ZX zS{L&m5D5Xje{p?@hpSh|*Q)?=-SAt=fM^qp4monZ@aNFy7bSg(-;mlmK%YAXibidh6B^__^ zFY>3GX)3$i?5^U7pVgPyBhVt|BkwKv`T|YE8Q=QFo}NGf8%<)9hSrJ6A_HOSX&Z+PQjmuD)*8 zz%FWN=Nj3$#=2RGU39vgYhve`>Sn2SQ8PPthMjA!o3*fu&a`ta?Oa;oup*jPcCNLZ zJIij@#x84Xm$kFY+S_Fv?6P#dfR1)$CtcLpF6v_E&bD)1b+c}E(K&YRTszlYH|t>+ zou`X>+C{zW-1&Cy0^O{)UDU_U^|f;s+V|4W&h@u*8Fsq?cG*C?EYmIbkQ)oXt$F?P{dU6f-Njk9y(?c4<2Y@%H>$<9r- za~IVy64K+1R;}U^TgCNj6`x?lCmHd{MtlP!p+>73HH{jH>G6rRj9Mv1tyH5{3nS?? zBdNBLRL4lJYb4h*lIt4{8X65684Vg6DW@ALO^lSLMrt!7^$a7mxzXZGqeV-jMVis7 zwJ*6M&~X@=d+E@ zU5#$%7~Re_x^*{toM-gtY4qrA^z3EyJm2Vffzi8<(YvqF`$D5%e_wLHA-?4P8S2ka zBV&M(G0>MhFw+<~$d^25urWy04H;t$%`%1#Glq^dh7C7{jWC9JjFF>^k=e$`(Z-mu z#+V#q%tRw+oRKr$$eCbFoMcR#Y)rh!NQqBueOBA{>8%p`XAB%Pq+e70QfT5|qP~eS zFH|3TlY6L7xT(XY4@w`D-YgQ!_o(mx0^b!5O0wUiOT~KdFV+rIwFTzEKd2Gj zTo!Mb!viCJE7$MI_0N*qExAM)XP@LosGK#wN9Crg?@24`8+er5Q&73FzgRm#)fUJ% zDic-4;+P~I>MmDAY;bju^+5~s81le`D0j`o^eMdhvHY>H0gLbo)CWovRTS z$OXRh(PfE=MICDCOp@K|G&@(@&ehS)lI^0pcCMbCtFN0iu!|bnxkh%bv2K=P7oBeB zn%KFfx>>4S)XdJEVdt9bW-aWZGwobUJC~N|v%mAvxz={sS$4ZNc3E4ytesuf-Y)B4 zm!<0kbhIlw>7vedQ5QRRww>#$n{~5`&ardn+PUt!Sr5DDJYCe&F6w3H&bMuD_kju-gr=%LdwInReMAyKJysHbgIAs9l+*i-y@n!|mJ%JLl2O zM%qQA>|C~;8?Bp-v5Us)q8z(uoShqQ=O*Z86YZi&c5bqr<2#@7edn`qrundXg?i09 z)$3Z`oXzA%R3gD3jdF$L7H&|v8&oc9K+z!PjZz+XYg&ul?#Wrxwa!s%vFZ*>HSV*o>2Wg-TLYIE zcj?P(b6Pk3cWK5A+;w2RftAa8Jw}NEzn^}1-t)_h0Re`EGrel9&D8CA%|%-cV?})S zd49A0Hq|q}=r14AJ@K9dZ!k@37*lH=7c%2n6&gLGLKpcq;7N6pUh~a{miI+ZtMWP0 ztc9Rj8{uX(wWo%8i%Klh6KX50h@a5QU$ETz3%>+2PCer6>}*e}r-mm<{q@M8)NzW; zTl6PirMc?QHR_M`fD6=MSp%9syrXu%d5@U4+Cy89tMA97e|y)Q!$o`R*Ro&!<6){n z)K_ZJ%`LNQ?lf!p#!ylJK>JgqKw~L&CWdJQ8L|xLU$*B|IkK1qts-I4B{o zyI++p{!a;CN~rO=3aJvhNf;zyiUjW_6|R%;-x3~?@PdT*Bzz&k*sMZR30)=ROSfeb z?w9aa37aMCk?@0rdeW_(gbO8{_KFH;N;p@-5DC*H%#*N8!tW*gRl>SgRd`pzXA=HT zLSwmwP7(%7m@HwggrySRlx`nOI3}UC^k^;N0tq=1E|aiGf?ox%*+o9Bg8wCVz9)aF z{%daeAw_@boKAIlWl8nAby`{0%{mb{l|Zn4>@0U)pK2`15I`U@0>RE(u=2>vY6Sjo zt4NK-I0#f#0eud2s_)Zzt;ux6`R}9DNmu`zQ9|EBTIG3S~Xn{aQ z3zYR7>VD3&qSwp#2p~{WK%c{sHIyKLK(qunm(h}EUIc;*a4v(}P=i3Y0&brtJ)cg4 ztv6JCuzr*yfI#U5IA^7|q9p=u2?RTry4;z%wJzpC0D)oweGZFD$RU70v;{bq(S8EV zk3dNQ&SgmxN)T{cpseRm_j9Ihub=r4K!E=q5PJZDSQOCj$5>n&YeJy93UDr~>yxjZ z_g&TZdsV+by=$w>ed_zI>S=X-p4IifEBk)txmETjXsy4r&oNZH^43=kP3{7L@C2Oa zCe(F!qthAz1R^OA?0h=QBRMByA%H;X1UQGKbD|Xj6(JDp{DoUy5o=>i1Q7UTfnewK zmwT1HHq?COtuOn^=!t-P0-^SKu$Ab3&NNti$`L@I;so?LthgB%836>s72sTkD@J<+ zDqetdS@FiqfIvl^Gd->|MH~SH+!xU2(EXX25dj2(32-ih$xx0!^aMDU(X(gfsv{7s zbEM~Wrd3ClJ3*lG2|0BvtPW-EcdBPW83G7c0?u>gye_R%S^JfCeA*#U z9R-}{N?+@=I+}3L2*ip2=P*{D1nWScSRmNB)a5!Y?m-R#1l$(j9J(#edVMWO@E&{~@;hwW_+ZWFiUe2v~!dn%s5pY)^Qs+RAqtjq_5vo2| zKgtn6p!5Qqv(j795&^daf}KlU?o8cU7xN&1K(T;6hs7o25I`W>0-VceKLO@Pprioj zvZM(m2)Hd!)^n))Ia9aS&wL0VU>N!wVu1hxu_M5_jGbq}N)XTjoJ%c1ia_KAD*Als z@pT&P4noxj>qj{P2$Wucb5?pQS|Z?tY@R5GWSV=dieh90CYLTYz&J z?I*ze2$U4yT$VJU1Oc}N%6blUKWFOp`k4;_1o-!d*aHZ}qJVxs#^Tyo69Uy$fOAy5UF#Z$I)r9`w3MatRLkFAW(V%&ROZL zXo-MZ0>RFuE_bGGt&4dOK%iJapTpu3atI(0Z2`_@w4VU;BT!O+b6L`a5(L~9DC;@Y z{hX=W>t{X$5a7RW!X7{%76tVCF&5Xxnh>b20-Ve0`sBH9Hv}sBeChFZ8tk4z)d%ZG zIRXfjUVw8}dMjEY;FdtJbE(Unsaxw}9t0357SQLgxP%-62t-?ea~bU?!2Af56yRKz zG@%3mw*|_24s}0g>h}7X4*>-D_lMX62*jd*em}vEks z+v{?jI_sU+x}8o#)jQX%+dIqkc)DD-)2Xg^rm;5_ow?5qVdLEqyPI4o4m%nt9J^4%ZSsr$u?pgfpb#Y1M z`ry>-)@kKhJ*!3FWC8Z^$sSxG5DNmF%UE~{tN{T85I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILh`s>-oyzDx16F{5Q-E{n6yX{H1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILh^)Y>9(Ak%{R{jv&2|ZfVIGN7;g|{@V~O89t}@H~ zIsSA{oF`vhr>Q0dnRlyLvuGu%LEuZLMVFN((d*V}rCB%&Mc@{Dw=p-oO+#@lT;Go{bI!H_e;^%9&qv&KU{e7b!EG%?CY;= z-mEv$0)h9-h3X`$my5YaKFw2>%Ll^K>ex%sds37bC|ah9%q*2%IMchLZeIS3%jV}^ zKHEEIf%j5>!HN{`{P}a|&zSF>HFr+_g82()Ey$ZYN0rxGI4AF_h29zY^Srb2y!n0^ zG-aFmru16*_()VauiYkZ&ZT*?tTrA)eTy2e{urKk?}{eY;NIEu7F;)D-rW3IzTEkj ztA+)-X7<7>7v#;m(mUhQJT-aVOjXnPKl>CHH?oT7&G*jBo$sA7d+wELn1wUD{y!Jb BSVRB- diff --git a/cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell b/cell2mol/test/AFUGIS/Ref_Cell_AFUGIS.cell deleted file mode 100644 index b89a1379bddbcb4594c942fdb5e7cb913195d0fb..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 697275 zcmeFa2S60b@;FS+Ip>@e0}4jm1%we=K`cf0pL-}ig(4c^u4ZcTMpS65Y6^>ppdkjfGl6BomO8EO%{m>8$n z_?Qk6F=5HcyktR!6#huCOkh7#FjZieAv>OzlpGx&C&-ZO)S)w=Qzj+w1X1D{vdQDZ zTV6}Wg~jp&88U8OLn!Y-@FFHGoEMWU7zqtXcmak6;=Y0?Rs1hQ+(QthmLc9x5Tzca z2LIH*yW-dX>V3=oZQV!r0KMS*TK=`P_x<~}=TT9Ch}s& zQe5i`d*Z@>b>Lw%S8t4QXoRjU#gz&f>V0hg5sIrCc<@H^g&s7Tb9-C*%ZQvS6xUE& zxAfAGEQ)J;OK(}qDL$cAmv(cAIjKc)#dF3^Y$5@cDX!5X^=1>F zIEw4wE$0dq#iMbT#bx>!?y$Z~P%5SQ?xyQeR z;@VtvS(Czvr8rwZc^`fBb|zu%P4^<1#4g@co@8H6w*e`jHjZge3ZoQfk-jTBMQL|N9+L31sW$_Z0}C`*4lcc?)bYW6z4-(Y;69PDHNwPb-Zix*ZZXL59!TW zQ3n$#uI}<%T^6kB2b`}-NR2M3CDgK$hR^T3)SKeUZTomPVel7<)A)9k_5NiC2wJ@7 z4DZoXLMX0w#?}uX+s}j<3m&%K(rYL|OG@2cFg?MN;wqi=^IFnrAu#b-^NX^~B+_?X zphjgzW-?F*x=ugs2h{C*Zk(M|xt&leNBil!U$UmS%2sCmQl1r3oJ!3Fhs|V5n7;K- zF0J000M>L!Gj_F#3W&veb&uTz@0q@>S8~31sZ(5;xRj6qv56Gt`jX>bvdEY8UD2dJ zEVpPpP&ZiY@6ZWs%#1*=D=4n?`yoZPb`fAr_xrxQQuvTi-wfD; zzDf@U&a+>=@}6A?YV&M{L+}+wQ`N1t(h4M8VcZ*z4tqKC3E0Enu9}XLafJH%F8hl6 zg}|`!62Fo~&pW}3>t#wNOP`b!^{2!@SYzLQy*Vuq(9w50^NV$9bZ*tN_Jf-? ztbtGOT;J7L0^&11e|d&WlQf~$Hd0Md_r6DQ-jDoNYPzHv&`EWt1B$&!-(?TqNjRkL z0vl_LlKXOhHW<47;$8MCI)qxaV5sRO&n;kDb<6!#Pb+~~=4o6@9~Dcep9$nQaXW*O zm?bMW?!LMW#@$hWdqNYV4yr-^6Y>kEf^nEHwtD3c!Z(szwdO`4mozROY@#A3HUnhN z9kJEDFK%Y3&$btwE(9&{%=vstodmeELC+e$iGlYt&@_3=>z_{0lJiE7n6?W#fZ~en8smMk>l@(lRo|2?I#-##XIW%^;%tXDdDU}{ zce?;Wo%mU^+*yn1`*de+?JjU<@^V-DOx5%U^qFJ!+q1jT=scPCcSe;++rx0hFHg*I zE+a`}RoA0sv6HJW;56Ni9lIX@5K7icL93i1 za5B$LO0yo43FTURdzT+;+>^?^(X+dP(|qtE3Pmqu?7BM=YL)bR)B7Es0-O&Tx@=*3 zDNxtRjg`w-PWm=GcttCH2Z!R+8cQDFMfC*gb6z)I@q01Ur4v%ShnxdxI0O~B*)Io= z+^y&F9!VMu^`)k}mzLh9I3K@VRg#D~3(LaNsmmSj`4MWh7o&J;)}TWs*UlA3xP#0c z&hA=q`Kbh{iN?@VaWx*CjHDS{eA|l2BjBvXpamb)XK*vHr}sr~2pn=LU7WI1@xt@$2c{$c~{Z_0$fBGh+Ze~tcfWet`4c}8X5Sltmo zeakpuke?Hw)*MxHOXCiXDAGJubV&1~IA2FTPtM3)L8#xxa)Tl)o>O@;UZ0Mxer5*# zTz2c45`zzfTKB|9F~u{JL5Jo(KQ-@hI}qQ-EvkLOc!c`Pn~g?&i>#^KcZY8$Tb+Oq z#6EV}ew1;MQ0uSN=rpIj55={rEBzup=`?VDT>tp<=u|@8bala4-}b*!x!)p|%zb4R z4fn0@W`4i-6GE+XC!?>|j0WJmY-R3r8SvcdA3Q%i9ZVEC_x|ac_*G|@K;K=T=3N-J z7^wI4E6I%rB-ENy=FhWO_X~Xb`0T~wi-rL8Ba2yzva3noU*C<9|2X&pmHTGP7LKa? ze7NsktbD_ACT`I$nZ4`P!Y251=gFb7&Iy2eaZ#u6bt7o%JS_v0HJf`3g-|JTdBEx3 z;5;lUyF1@bwkCaB8dZ3W)_zLm)?9q=c42J?(2KDiw=1i~30fm~`^4$7>%dALcb6Yg z0Ly|+&Z-@Y0wM@&d#9am=ejxulw@7~VEcRP9mHVy(^}&@> zGNK@^v-+GJ#v8Yd^qrHQe!N5m){>V`?rq!?2@X!Z&&O zh2lH+U#KTu-8&++Q`Ow7(=51>WJc zQ@(MG1;wekFr%dO6=P!>@vn=ERTfa3cg159GQ*dFB7d8uR#~V{H=g^+KJUZu*O}lI zCHl-R7y!LE8s=@cT0_i$t5<7aTadIB0_$5QPA?m@D9$a(4$boZ#~99Cwz-?khk!$Q z`^!7LWw7S7?_nIDx?~;0dCxEE-CcITH0uoMs`AMTB9C@g9h^t*CurTU+M6#lK>IbO zzAT%rI0>i^t~+)b4J53+k(bP_P6l05j|o0I@o+Q6DY1>odp((%F|*mr3m(q^cV;r; ziC5yi;S}e|EGjnju`yvy`KIjP`MR0l&U&04!O6$2XZxjR!^QeDeP_RG(wYN}t1Pt~ z;rqBFh-KN+t9vwzn7(Ve%kK4Q2V&XSt8vw^jxh0@J1fuZV1%m0f9jlO3`>aCnOIAG zd5~Ir?WsZQ4iZ(&Egzl}n%Q$8G(Id}{B%4-*wwsi?h*bier`m8Sjk+wN3O;z zA(WKtXn)+LfniO4iRY|*HLwyjvz_M-c|+r?x3{++M8=)_dgjS@OOu^J*G~CA(YGE8 zBMct!WWSXeLoKFPHEii(D!1@?SfgAhWC0Gh28K73Z=}(AVo8nny5EL`!YaMXct7)j-k#rR!ZE3RB`dbD73+2%gMR%1$N*F;*gZtyAZ>uhn5ScxJaV zW*i9BTtDaKqb3p@aK(}>H#EFY1nO7m&u%1Yz`&$NjksU4n}|iOK-K5%I&fSyw(gO3 z>(YRFs2B*6N%r2>FHn853YHMdd8?YA#q@`0Fa2QJhn-t#>fDc}VhU9!aN>MjDx^#u z5-v-xB|TTmkbI1*w>`SPeFcxoeKGZsmPCDDu%?`>%Y*X!5t*xH#Z+{tu>fh9Qh{@< z1>l;GG=!W_X9i{-ls@`aBcvnm+Uq;sh==UmaK?p_3+`EjbNx-7x12tq0MmTKzCK(4 zYpwal>-~&w_9d)+RWNzcPThv$d`?(=E;S$gfNrz?o`D_Dk-ilViuF7e4*IJfFZgOd z8vKCK!!NqJ$xK#b`aVbIrmX?w{%;b|nj;_?Zg%Nq;X@V4`$VSV2zMHG;rqoWmeF*brhxUvVc&_-7?nKh6I~ykn>=(YNR;~ zAzC)}U^)}+nan#j?#m%l*ms!LAb#t_O3;?7p=0VcZXu29DB2Z{9wiA~zDjkC;zG=1 zlp2$1ac3Eg&TSm=Zo+DJHHfe;F8q4U64p?Ylhh%j_oE24X83)H&s}hws_t;wy&e)X zqtPoh=dE!g)c2eYtXx)V1UXS;`t(oX1#rFMX8$?j>+E<|%)a`z{c` zou++eq%?xDWR6x>HX%#uz6ITSm^U^U)K78 zsWv?cR83z@qdA}2YaV}P3x;W<9BQ<|8`ct)&5Z{4yv49wI}qH>ETRg6^ffwfkCqsd%-PR5V>YTxM^4fuC zvYmVB$8n_|!7~nyKwGFn_r@CR(Sz*bubTLj%Vh`;JnarNv8*#ZyOM z+@JdO-goFIY5eQ0WS_|svOuVH$L5~T$%S#xqO$TXF)6alp2Z$kZr`Zf@`vt;f)#fl z;;L>}eM)Byq5fo<-gAWKM(EpO)teLTAnB2~ajekN-HPVeD;>CUu~9snNf zxMc$M3kgiP${|QfVc;n$_u(0xfm=qpLlAKxHu&T2BGR{}*6dhWejxPS(MZ7@o4;*> z^A`=3w=_EU#_CQUg+BZ#>5NTR% zuI=)?bQPgKIn=4wskj61>15B2zkUGcs^0kY{uyN*8l5LMb6L&M1W+-RwE^3fi-$np zVJFYbTf(?plhEWRCXUtM3|DXQetTXQ`mUa|IBZxK()hQ>RyF4b2ZH(cu65y?LY!)w zGT?S!hdVTyYoL?tuu2wkB0W?%OX)DUD7kf=T_j$Ss3%WCcH}Bmg%H@($gzEOBon-Y zt=dKjkL`>Z7+MCN?lb`wedFA7+ZP&x@D@;Z)Z+>`E;A#6Mxx<0(A4jCskp|W-Oj4CuYs+@u9D&XbvGc)%sjA6(D+0k3yFf}m0HL+)^|b7b6HqZ7TA-p-#-an2eymn>2Nq1ucc zf2m{=$AZ(52#bz z4ovB`j|}Xy*C>hF-jI-)V$s`0Y);^Vd8=ZJ@9v+-JgTkma3A3fk?D0rkag z{X5Pk`>DC#cGWx^C3giDiy5_eO@eU`zUeb$@ea~>S>nE}DcRr@6tYe%xMvU4wk6IB zt>-h5ht`0nPt5060rmQXz+wApVVmyb(txQ`hBDMDb~@{)fmy3NoS2fC@Bl0{_|PSH zZ-2s?mRnrY=kh)ffafkV-#-X^uhi%4Q3?|RXf)?~&MC2Ldso3c_Dvcx@6~Ov(B5M! zC2ZdlYIUc<@-e@_qOaReD{1Q0C$QggrZ_QeS`g{``r4P=_z{I54O6eqy^l43AGkhd zzsAgGgj!Q68?1c;1bIO@>BA$zxoWPdD2cq1M*6-JmpsM%sW0qhY=8PP>)Qdari+(* z#R>umwc7i$2l5_*ib1}$-+=-dZO&T5rcYC&#m+S8)v>9LU2T&O&}+vFjk)||gh zA>Rr@D*d4S8CIj!!IDECD2rBFG{I{5^21yz4}It zE>A&Qw#W_V-w%VCE%F;xUNM?9t|OmY*)7cfz->iwMjQh6{;l}>8+B34O4-v?h=o_82SH_j>BwxzG` zJZWhBj%OFucNf4)HgB$%X!=O{R*l;pzVH1^oL46)Wjuf(*e!C&ekrz>P(O3W$|40; zq9a)TX*l>6sh*292W3Ad)G9+qjhs z$9IzAy}6*1XVSVHkY$p49p!S;)xOEe)ZWm@TBAfSUNY< zM4wEX3JO1WQCxLh6`|IgTJ1O`0&Glsk6q+u-OE6IVT0dtt~ZU&z5lF&JGT(FM3g4` zB)SfV%u9QB@>WfsP(rOe@Y9Sw)AFJ5sIbSU9aaLhdXECXXtLFtTeC3ZNHFycSaUJj z7twJth)-+Ci(HO0AoZ?D@V&poh- z@-qCvo8Dw^iSy+ClmdrdgCMe9th7dHTQAtaImMsutUz{XIHg(c`p+T_PYWX*&0T=xMJo8MX5iXH0%B_u7I@1YJ02aRU{wnc^If zu__+$vH`NK>OOr#GBugTUmxK-JODe9brU+Lcg?*7OqACd>bWvOcbSaUlZ>6P&3V?c zM}Aht8j7>=wy$rh4dacT6=`%(dkcF;RY9`*?njyc6A!&@f{fO0p*YWX1Wxev9tGl?Iy83nqDKV%;Qq~Br`C>vEtq|N zax0#iQk+xT{g*w<>_*UKp>Ff*5afTADrcTt33~{f&*C28uV*+f;iNX$M_&O=EuZB+ zwl^sJ_Q%cHLuD8vs&q}*a;+A&5Ub}LE~1XL2eHiP8W+-}Od7wNW^!m)#{{sF7j|hr zlJFQ~NmE6XWNI}*KbFthImqrhaBf&MAn{iaYPmu{bW}FkE#Q<-akjtl0yg6AUq-?H zvR^6ALHoe0t2T}=vUdS=siE9zuevhQ__G0bUS4$w11mYL;a)BY zeLpQ|C`hvF!wl@q_$!m%UI6NA5ihUa1hJIrnE0lR-$~GwX6IL(lY)u5HKw~sR2b~Y zJ-vG_{Efzbf_`*Ld}qIkI*|FHG3(CC@1r=yUdeM_?j<1{=b8Dpj<3(wQk*;4oldS^ z$b*3uUv#sRF(cF^o8w%vsy~B;O6e_|<`xKjKdR=cuhAmtvJU-f@11!L7TUP>a7h3> zuYA(K<2>WpjHZ@dnzU_amnd*Z8!bMhb^zg*RaeUAjY5RFI8o`qH~op=kWQbFvE_n= z7I*0KI`=DMW937obdcR?it|kMLqfmi8D>`bUD~{?wQ9wL`r(Hp^sxu*q~B3~;c)LH46La6WwA{5 zEM{QGGp1SWehFQs?@qYE)dZmy`Rj(hKFe^PQ6+g|nhOPT6LsB3mT;UuS3P@HoOZz@$U6ay2(%_ViE#}o89 z`-2&Fzk)O>rsnwhuZ8<+mZ$Dnr}%=P>ztQ`J@40<;yjev6&8FRw5nj6viH1OOsulk zeS~6y4a`KtA2Ppz{ZC zO=g~41e`aWSoOvf9;H^FFUnM3mdy0Md*9naO#_OP=d3+TFgk+bT&vGIdHkRYLFZK* zODb-B1=h_Y|bF){6W{t zzHD3uqW%(Ey<(OwG;<)$XNnm!V|BZf=I_6M9z-qOr_(805I}y9+6uvI5`1#a-J-did}20YX7km~(U!GmpfTW9*Ml9A=xY%s(WQY>-*LD2%f?{IRD^c>- z7G8FwIEVLEI;vj?2I}VpMw<==6Y3h?m-HbwUxT0av2=bf<_-dgdc0_y6SIaMMHe^Z zdx3?fC#KYxEGvQgTqdhlMUw4&&I_G+4xz)%z*jEqY5V5PT8eX|f5#c;pSqLA4>(RR ziLDW*I489ak69*|1bt8OvCx=5pP*k9`5WY%hc@fidi!p_I0|M=p`@t{Z|0=zIiT&_$B}4r(JE%h-tWS*`EtRWtVnBQ`Ppye{at;$PKg!+4$zdNa|~1gL#1dvtK+5p+iBxGQr; zfifNPDh|IKs|M7wH4;`%BF`Z?jTzJIrtRGW)GMqKT=Lyu;y*mLQN5f-s8^-Ud#&dU zvTRg3xNJ6ddlfOwW~q_3jJ=*KwgZSHBfdHhx(ktY2!gQ&hmG&boBWE$HD9hI&W-$Ok%Lm=!uE{U_-b zQJh^x{x(C$kz9mR4Y5O0B8=zZ-E*Vd-63dfa1VO1Y9-V7-8_SCV|Tg2`W-JeI=mk^ zuEueTEegfR6BbUTX;b;x-C(!(&A&Osmr)ca)3?`_Z!Z~bxpYBl0qV|y1*pJSL;fzd z?-^^6=>r?WTCK{Na?ddXVF8N0a9{DA0z@8f+s&7oFp;1emnoL{e>)AF2Tb$d{4O5) zmTcI(*vguq(_LkE%}~cmGD0%=m^#eO`dRH3_nJZ;JaHOf37IqwWLe>m?Km$2#J3@J z&gO{*iwN~1t!LBE8G=uJm~(xNbq?Iu@V?vO%hQGtbi?Yc73X`b2hJ;3-C2#7!xuMX zLofGXv}K#;#@b$w0A1{K#s8}rSm=Qz=RcfLWT;>4U$B1Or-LB1^+Q%!My`d%gN$}R z=Cvb@ADnVXGS6Z%#B2G3uO4@~2vP1RXD9DH0|@%!;?RZV@~dG1dV0LuqJG*CO8WMC zDt)CBLDvS4d7S%gCB?Zs(@?F;IWVGzIwN=0%_9jKWInTu;&@~Z#krDIb9dNBuh#?~ z9E(tbt^#TJa00-_CdTN#2m>A)EjO+0Ak(7f2fX;ke&FTn_x02)xCH7@5gYu;FT;>f zSKr;sk1|i8I49+KwP%$(6D!tE zyIIB0od&X8esaSs?P`cTR&OoO7{!eHw736wy@^s95M z(0Hda@>BPIrEO6=yq>YKhp#jIOtp%@cDi3Mo@J8`tW9xtaB$y1s4HZ8Jg9yL(M+RE zk2`y9kHf&^vv%#8%q;IEnp_{-evK68Xgl#w!w-XAltWVAvGEk4E*l^6D6(WO*p9*a zQynG14-|ph+hDeUpdaX~_t)O&0F93~t6j2F2Il*|#*6G6C#LV$69QuoKq#5ntK8iG zGla1Zh7?&{+qIUUXLYTcIyVhsrfSb4=VWf&gn?Q5o>bY}M9_^#+Xu)$hl#pTWA(b? zd;#PJ$HNztZ!%`kI~_WiJ}iakzV;CB`uiskazb+dsD?4Yw8P2E9p;UP=pJlmq{}zMr=DU#>lHGSfJfZQxqh4jATtzNOu32h3RX z!>(_Jog?T5`FmMwqfddb?tN)iwygzSoA#l&>po`2_JtqWW*-S|ylAMD?(_YffI4rs z`tuzV2=&obV}k?Xcmb!vMZHUP)C)jg8MghhGZWpvP&z0`d0hs^v8-fe#}2U6JQ+K1 ze|%Onq2AtSSG%%YaGK8z6UTMgKN2Q%d`RJ|1hU1-X~@tX;8vjm{=C3gd*%9mz+>NA zn)9fIgt~r#@`y>2;Ld8q)z;VC1K0DUAXp-xZ$3evJep-bwE`C2tDjCMt*ChmtgQ}^ zn9z$cgPI!EcUub~gsw77Oq^v6%Jk&G`OfGuGw#bH@(g{p!_s-Xz*wu34LGjS?Z#C> z8qB!spNDeZocDyjA$Cx!FbDbEYtOZpNF{wAyZ7bGiYFkJtJj^ke%d7moM+WMOD_&# zIFFLQKV*X>c!xnYTGn}>=cNP0dmcN)tVE}B4|waUJ^=41Yqg%ucG1Hr<*}_dca)G_P)^xdUi7k~X`sluflp`5hl#(n_}9?AeN_l` z(Za;%N1g-2jYC%Vx~y{+hM>vyd(rE$@`_h}B zA7;&z_)=^I4qNYYKhBjdh-8VTF#+^Fnc+dVl81(ux z<40DWhs48gd_c`dXuK8{s@eP0na1;G8)%u;!>2J8qo1AtwK+d%@tap3OfXo!VRWC} z5;?E{O;L2&SPGuID!OlU|8GnPU6k7;y^sgNZDV`eO+~p+L2Vo-blrC9C~3Sr;uY6G zZvm{0aVzG3$m#;|8c(qI<((3Oe%#$S_0*j@NF5+hSLg)}?rzryn@obd2)bhG(6J-R zmQ$QD1u+U21Ej!*^-bK)b5wAS@DV_wcIQpjB^qe`+cleRLT5-(A!V&c@Uy{~o zfPx-vKhS%A3H0r0`QELZ+4Fee`e^#cmIE`eCy^ zECQQnn>0CLT^sKFsfT}eg08J>IR5HmSG+d%i7_|L0P59tng%D$3Hs;~s#kKr2{3<8 zm9NvLmVy^r>5NY1%ZEjT2ol(UXPGOVhbl(lyZ@S>iLY4hM-Sg9o z6*3n{-$!Da?X7xY+v#pR)e*TsC4-iRlJ$sD1YPfKn>mLI3)RCO9$K3u-vD*rRHySA zIRt(B$hkzz&&}X+BSt0lxrP^&233#5cGn2H#>cXIt^CrOK^#xBA!{nK8?rwf`UR>4y@KijibJtv1o|)cjH=(XH zMJ8_Dh5_}2v_wgGUdg$9f9vtP>VpaTev`(d$Eo0m%U#NA((ZxyY6pkrR4->%gXc1D zmrw2v_WgKiPb<62;AAfDojQ2r7KZwPgJE#_C?C+ZL$15)*DZy)c|Bo7LFpILctvf~ zK-mBYEy}iqSzFd@g_+e??-$cYnxO9v;OiQU^MY|l$=~ahEf4Ymdl+iS__fO6KFvuN zMgiwnKWUeDnF`W%3Y$9U@_IsjFFv}@z@^am!(_cT({E#~N*T1Mc>I#Wpm8<A=QMsd#g-dG|V$Ru1(%$E;x8eR{5>+>9jZ2tpzqfM z`1d+)fW2H7^^W;=%o_SY$HcF6q635$uXer>p9>?bgIptM?JGiE(fso9gp=TUD(1Bl z*B`e9_B>o4&B~h3aQ+~A54Y11P{opCC(dnr1p;V*4aURAPBPS2?MH>$9L15;rtAU^ zxV?R6#-HDkGK`?>R{MXOqWKw5=wXFCb7_!TqiIRB!c>CJUwTYJb3ZtR;)7YW(@(zx zJvYzubgYvj=ojXWm3i8N_-f1@C!vfz1byVKpr7?l@EH&D3|zAOe8G~Z z_}CBfU_y(kj&aj(^=SgJgpDy1NGgJr%KB6@C0$9mY z_3;*pj8Ln_YvkV62kllXRU2hn-%Vf2zaa#%cUbCsuzEKc6ltCyN=LhK9%M_p7 z*JAST=U4J(teOieOu7A~@f(`mfb(A0U3!mY9M?Vmv`;7BJ_Z}xohaY5AP78@+ErT> zeKXtDUP!|vPc|}zo1HG6N_TDj{ zaheUb0YmR9ErGt51lvwjf(5N&l(X9;XC}(sv#_W*U=dheQ5lufan4E*zDL#^-+_#c z)zlBYTOGX+LgS@9ZN?4X4%FT!LRF5`lD;qdZrLXu1jbSLIDL25+6h1%lTKL4R>ubFtuP8DYM+1#_Xmj^v0)CFM`uY62lCQ8#imd))9CRo@sWq*9&V0d<@ zl*AhiWvsl2nCRpbczhTomLW&K9~Z;>t(Y}Rj$aRjuNl%wVUf|%f(-4raj^-LIz+@L z@jAqgi%E$NOG*lxB*;(-N#aGs$0esEjf+SD>I`Z6MnQ&bTqL<=nE;8U2|UEZ1@i;} z0y`v*lG6nIX1ei6x+)f^Bt~}^ESOJjkjxP8E%5dA_4x*WG(ci0g75|ID<#FmOw;Q8 zkD0vT95cZ$Du25MFFE_hF1U*GaC3sI!o$0qzk1(tU(5B!`&&M5x&Da%@qNpEE!V%o zx5a-8UCZ^y_F6t~xwhbcy#A-)Tlj3bwv0pA_kVR?OM5NXAMbDZyyf~M{>S$%_qAMw z#kbtoa&3#gEqq&_x3u%)^~d}F3NPyYKei_T3yqS^kV#J9MMOi;DZJSUPAiT( z8vJP1AULMgNg(F5bv|jlV(R2V#apRxkaFO@J;9BG;XKQM`(tM8AkTbqD>{w&SRaxA zXTTDhJk}M2L*oLCQ`0;z5o)MJUbVz&3!JxEeygh^u49HuZZ zkPnpmhRZV%%=KLkYInPX)S#ZXRH6y$1)!c+fhr<#K3%YTG!~9uLBZ~hJ2QvEi}ROf zjeE^(j+8xoTetri99n~lT=^>(&u!-7!$4$UFcf^*PLk7ZqOMSMkd2db7P&6B^ck(cB4n?#6c5yIuP&E5CVJJaE zRcz)UU(g|_iv7G|3mn&ks@TfOoi;Jlvn-bFy>SkvgjYRtgRvBFKJl~8hD#1K8rQW3 zg@pJ)mr&Q5Hw-2o*R|T6AjwmnOkPQ9-<}{;C|sR8qzfF^gu>OqQJmL=8ds)BKwg)1YxEJ?-WRM<${4l%K>LKh0AqoiM@o2pk}V z+R_q3cnn9^mQFNCCyhh#Xk@k4SI~1P9-XTD0kj2*M->8X2^v?2t{DJ_8Fi~hd`&$J zM@6AJbZp5jva^~8<)8IggZhHhHd{xf+=lyb`KMA4Nm%nVt0foOUxp)&R*E)fMvKFJ zxW3cOp^)i2v?6$EZy1kN(Jyb;w}%s=P{5hk{_|ae);iU^L^^Q`jJvSmu0(Ap=(+6H zwGz6=30h~p(rL{ha4gR{`E}-?nD#&&yX?SK)e{7*d2jCR+sVq%__SU(2Pc-p3#hTw z-WAOBJ$1Iair8_Wo}+$wZa`N+LlNbDG=ypV>9p=!yx^3v^$~rSkGJ7m8B|Hi#YK=^ zA6y2xUZZXnI3y^8Tvr373{VEywd`Udq1LzIzk4$Wj>whrXx2d~!b!&Uiw--_bh}=Logd=^fAS_pXJ$6K;)ZSPv80 zVM+an3#UkSl&4u^FwN;A3=AsvhSzO+2=l${>6J>gIfPnQuS>V|yMTt0Jag5Jpvbr+ zZ-@=C?>v=Z0e2KOc!5(e_qg@hWid3qMp><7wH={W={s6=O$QY)|3z7k7Ht!wxShHj zcu{_>h@ds5^m;#bd<^)OcEc5qXU_oY;IJUG{sjar=XkPruALj8(|DKcCE?^?hcS7Q zm3v5bgzMhEt$qe}3w3V;3l$2mI%M};m=;c`p|C9{!yViiE^Hg|bp_}}@T6IiD&7PQ zm1|cl)&px$xfXaS2bLPBTnq4Bki<~;`Ih+W5YRO!O}iTvS_#XceA?rSHjimEu06YC z{Y4ctRW@ghcOn=O)SfM9$6rg(AA@J2bL-qeNgM(`p0M!+`3!h@S!(Tdf^Kf;oG3rX z8K~p><=p8AdI8mAuO>v2ye{{7b>*D7XU%}Ru*WJl+eLsLDpq{M;tkWdshFB%@os$Z zTPn0Ftv9^zTGHcTC|M2ipunpvGjtvJ7E@}d^ER*tDDWDY6Tk>ny|nc56Rs5u_lA94 zQUTnDE4ViMO{W{rgAy&*kUNuMxbcF|9s@ybphQbwvVo+#d1~Xfm>N%?L)Tzk=ahn} zLJiii9TcN$P-K;0m~k2ATWxEo?aT(~8;Y#v`u8J^Llu=)muEx~LoU=JEn06_1nN-u=Jkmna2`;Lloah*L#W>- zU$9YI4*tsKBfp?vYdD}gThEM~P9`)@;-mGu_R4Tb+vcTQqFw;3z)(%JYRGgeLfuq2 za`vs8a=wGu}Ko z_;gg|DQ-DL2~e{0sdNpqO8etvOgD~;Zl13(1djtn zH(Te#*8_Ff$%3)&U#djjeJbulKzX~Rk1N}h*@_tmtZ3tu)IP2C34 zUCZ}=be2!h%9*?KJ~hD}_gUjNoS`PS06lj6#gLSC1g+tJTk41fY;Qp63U|Wuvw%)< z+pl((Y`o@aKNzB3Iv2KUpf+Xg4jB_bo7i|%p<+Uto#m-`c%ntC#4ksp`@o|I+h4K+6IVK3c zo^$eDf2WmneaK+-Z395~P#2@Q5)Lb)kLl2OQlaNtdt$&GsL}Ac@CjTG z)M(roeEkIkCI*uns|H;rjYAPe%@T(sx(Gv_I}(_{MHrK2I1w~dS-3`y52dRtlr&Z> zgy3LZVP>ifdG3PCD8wS)0uhu^n9FJ>!cqfe6xDN@Y3e-fFO`1QzNH`*FHdSo5F8!H zbrR40vl#TGfO)e^a$zOP)M!$PUjstrj&r)R@f|@Mu5?v6ngyN~Djn{-y#{v=l@3-F zrf(Va)ibBN4?jan8LYM9K<0~FR%g!KPS8ey$(73PnRKm!>hN?fhy`jDthLq=v`Oy; z9VY3+c%T?z^@TJsXdH?W_BW{zwD!18{YNIjx(w9@3Ph7h!llTL&GRs*^q z;K{m;V1iH(a5-+}R(#@rbbJ!*hJ^_-l>51Kcl7A$uN(;Y}3G&ya=l`@Fam{MBz!l3^LD%-fLYxX9=T_8 zgAFqYB#ESuG?GEGNDj#(1*C|SkTOz1sz?o~BMqd9w2(H^LApo}=_3PVh>VaiGC`)u z44ESfWQnYhHL^jr$PU>f2hWDg_&d3RML0yqEazWitchm#*M7>aNU0U*w6r5QX|7Z{&jz>W>B>U*v}dB7YQs2BE=d2pWopp+Gbo1)&ir7>z`u zPzVY|VJI9$ph(0+qtO@?g`yE3jYTmi7R8}>lz>npd$vIFzAed69!!{=!$_e1}+$M!=O6`Juv8r zK`#t?W8jKG9}GAca4~Shz#Rh*4Ekc=iGdde6bAh;@W#Lg1B5|;32nItj7=}S02E#E3!e9gj!5EChU=#)+7=&UFhCw(65g0^bz{6lP24gUY z!XO$0J_chkh`}HhgE$Q0F-X855rZTQk}*iZU>pYH0l=3LlA<3_CD{3wrVZ@-ZT}1j zF)`T5lfrk=`*<1B^jB00__7$I!Iy^%ZUi>^1;`*nIy@#mVyqxTJW{})0jQAzegpIq zmZAKeLj#955}pHu@n2#-UIBou!icb#uq5c3F9u{DaxGi?g1PXVAVUV8D#Sr86_U=7 zjs5+#d{`tuEP@voF^Tq$#5aP+<7KE4SJ5V3i7svmNlu93CGjwEloS$?#CIy=LP# zWQZ-h{`3%qLbUA5wxVd+fNh2NcTlw1d7B8)xoWeiHW8xtAv#5yowtejS$*(8VWmN} ze%opnb(fv&SQ8aj#5$^kfieav7^q^PhJiW;8W?C|poM`p209q%VxWhCJ_ZID7-C?A zfiVUq7?@&UhJiT%9zPXehJ3%y&W;}49DSVx{Aut3qDZWy$Da=G7BC)#u{B8^e-?ZS zMg{+g8W-{SbAXn|PXqW{fWeq37f~-^1U5iHM6O0^#q5Pp}go zlN3KL;d=)p4UbA02gLssZVLNBS)x?K@bd~j?jwwzi6~Vfe_0}b@gL-mdm;|+`$<6J zVf@b+Bdlog67UTOG8Bnm2;+=c_!7W%7`S`z;jv*U0{&~fSiA**pCI$!!;6+j$l^$R zu7LjqKFN^q`@^H-)E^!lbMT{M7%A`!L`Q%!E0R|s^t1Yrf()&QC|<-^UL>g&j)ody{GHeHGvp&7 zn~9EyPMIV?;^V@3{N>OAHdF~PRWLky>2Gr}TnjfNN&Y%~5$CUGNZ})-%HwaO-(uzA zz-VY5$A$kZ`%#0nn|5ck{m9U3cN_M@mw_f3GnC_hXE=8J1JEsPKK!Hbstt$xr*4$- zZc-keozX* z+WDgw{A1imvnfuzU<;c_GK_J6f9><=!0oSn-tRm~W@6(=nL;gDYl62 zU$cg#MTe8$NsGT5CbD%n^E+!YNV+v^LWoORcyZCuttjG>MKY~<5=LCoWaCbFanUii zDB_YsvaMMYLR_-Ki3?Am23`+E;Yl9J{cN7-j6@Wk6p;MS_l^e-ci-&I`^ zDYWKEIJKhpfrVEqI&Bk0TuRu+e{>K+sFkAdYDH&}qVS}Qlzui(bW$q{Pbx_HXYz#A ziq5e`Q7cuX(wZk>)JlSWte`EtTIq}G8PsrC|2Nc1RXDZ6;-WVqL=l%dQftkVFyc}r zPhf->7ri|qigsxr_13HjVTJ0#i3>Y-dbdUto-~oh&*q8VJQ9T`Eu{G~dBSQ%?`4Ui zR@z9bHBZ8+75zX@c(pPW)e3bG*!bVDLT%yIir(-OWeRnX&d=rv?>~wZ$LJy5|5u*= zGSSvUdfzA7VK_RD#9#~tZRM~mqSY4Jf4@lhSR?3Nl2}$Z=>66oc1i#HRiI6OkbpHJ z8H4exZm_!1vb%<#ss9gKMVscrB7S_r#A?a^U_`;10c!@ZRQ$ywC00vVEn&5UT_D*7 z5{K2SvxFq`&rTk&%LKbju=c?&6YMgXTs%@4(jX}HvAJ_hL+ z2$RCLNQYh7{>xXk#aJWgFC)qnRySIV<$q5%{>Q9BfHh(T2CIJ1jsG!02;(vTcdbJ7 zk+bUazvnyu!?dJL6>SqC`T*Oc_;>WtX6G#8A23dK2LAyevYOaRi2tBowb_*D2zH`c zP1JwANZQnr|N4=$1N@oV&g#|AleXNG<^G3hNt^77j`-j84F9_$Z&OSD zcSXXE{2y2*SiSlOgve@QD<%EF-Da? z4K7HQFAii#oIf4jE%@!n(s#oc@Q2pK++(`e?y5b7&K-P=t zVRCRA_$8kUuNLs#2+{*C^Z9)NBJpwIybR@t__#P;L<%o5Bsy{;o@E3W9{>BcGE{%R zDJ&&EmM8<3CSL*?;{CA)x^0PZ;r#3B7`Gg5!>x)#yYTkMUt~RIl2+$`tdc`K@mjbU zN%Gg>i#UHhLkb@u>6V|0#j5bz*q|580e>sp$>^jk{}*_J^^c#4U#Pe^6HcU?2ZrQ*91VbcEjzsc1< zIPx|J*e0UQ&i{X<_;+;P=E&Pbh|X1;O|^*-y${hT+U&ed#Lw!3_d{%M2eFZAlp6g{ z{kN-n6n>4NFjq`X?jzThcRy0MZt-tY@^Cs~MYF3xnPmxMI);0}cjU4BRkq z$G`)Fz8H97;DrH&K|c(Fc^)&7!0B?h{k}A!B`ApFo?w<4ug0M z5->=_APIwH3{o%{hrxIZCSWiTgGm@n#$XBn9-RzkDD-pg;^@)E+0oZYK<9-6w8cqc z81zG8*eWNqL;A=786qQOj7*RzGDGIb0$Cy}WQ}Z)EwV%Q$N{xO?U5tufI6a1s55dx zT~Jr#j9gGR)E)IeJy9>z8@ZxBh=aJu4Y?x^)E9XoFGQh!$Q$_}g!-ca$QSvcfyf^P zph0Lb8iIzRVJHv{M?q)=3PvN*C=`N1Q5XtG5hxPz&}cLUMWJZKM`KY8ibZiK9wnee zl*AJ{gQfE@Bmt?96p}_VNEXQHYsN5FY<4 z%#@Eq=&PCpV2>e|Pe0^v^#2pAa(fgC{k^i^tO8iR({(Ul4Yu~wRI3QKioMM%49FTfz)`Uc(tN8;6#~1C#2t+ zH6hfhv+!y~?+1#)Qx|0Lvw5PoCxzfCOHvF{9{Bq$$?l2_eSXHmPO&I8#4LXJkeX-qVUumC+R;=PFStz zop({xst3-6f8^;;)ap+*LwX`N;gkw9Mn4S@g|VK<{O>W=19r9Dg=dU@LLmxcy^zJ< zW2`6MY!{9(oUVF`x+?ZYmaQ2R!p-**&J6J^(hqS&5tb{mYR!`{>eUNBl@MN7^n)du zF(E^UKFGQ?V?qeaRd`|1&$&bq76;k1=1CY~x#Gt+!V8Oj_9lw3xX89OV?qdvBfPNa zM}eXU%MIDJ=1CY~^?;{c{e=@2R(bmIq$rHJA8w|>I0hCKxR&{ULp z^gs@+SrcL&-G!e=`Wdb$;_8dqwdUzh=CPHy+{u$l;l)KiSr$cHo~V6m)`SpOU*W`s zr;vWoEecOw$nj_ML_c>Ig(nJi_?bLmE2NJBh@w{gP{-Ch38z-{gKy#0DnQhA+8cFh z&6*Hu)lYb}qR&c*GKD^<^UvmqKDr?aPY5~vOrEe>(I-hnQLFx_OKYBlQ7bq497TZe zYDJ%K5k*`BP}kP1387Z~g;OgmF8a8QDB|+PkF);HTG*c)IT2o5^dTTo#N~%vTC*mE zxO{~Z7k2K$MfD5=QMaGX6MaNV6gl~$?mv?!tXA}iEm71e0QG3ilQ34;pPXP4UajbJ zWTJ>`5bD{QH6he0KzOyHkF|-y(_qx=XY)j#vJ-`;A*lDy3}`@hsBkM@11<5YEy6j<5ppIZNS%MW1OEMOY*7e%X(V2_dW? z;f2NfZ7CG;DP1t~XwB1~xcFAK7=#a`3NI}B*smzU8j1S0W=sfS1q&}M`V_J#nl%b} zw&qC~VGV`zyV1f43#&YRGFlYILXekGjI~PchtUU$dBU-VJp_GTTalOKU_C7a#ez zW=#mSiWW|-u(;?-ADSm2Bbu=Yc7Ohk6-JXH8sWu7*B^-@t{60^HETkMYpihM!p@y8 zhZ2RSSTy)&^F&u?iNaGH8uBxF!fHhqi;1FE@wler@2M42lO@a%eLRJeesd5)K4VQl z!&0#rzAA||CJ}+UwyGl5DNPJi(Qzn_4t#z zD)N0FEP_4{CidNTSg;~tMFQWE#M%e`CLp2;Vyt~&PtSS=)-$l4;s2f)IO2Nsw#v6z z1nbAK+hQX;b_HX@8P*KgK#q;-+0}rJme}N$4T{*@fXxlq+<@KcgfGQngCaI4VuK>q z4A`KE4T{*+fDMY+pok5MuobWyrtF3(n;WoZz~%;QZosYvY;M5j25eBo<_2tTfUSVd z4cOd(%?(&HU~>aDH(*x-HaB2%12!mPa|1Rvz*fNK25fG?<_4@8u(<)78?dVZn;WpX z0UH#txdEFSU@KsA12#8ca|6~4*xZ244cOIy%?;SxfDMY++4N)ToF~q!VG{GT( zEGA-b*_=%d*)*GM*cU7;MFls@>PmSri{v6$z7$reReHfiyx>AFxDY9*k}A2-vbc~7 ztio8aVyuGFerEQcQ`=|%JJTmUJ>4^(RORV2-P3R1{y)$2`}OqB5O>5Kap%{fy7y~Q zK3Vh0T3MO=9+cmM@_SIyz^xaL8|el_5m7`GxqaWQOu)Dc`(7^J%jJ8yXi-{}7IjO==VU%7 zb7z!AW|3KB7P+oPKJ%)<+SpY3g`zPAdWxQ+r|2nqik_mU=&8DTii{$op7MLA(m)zW zgMl=V2GT$poXr9sS^LP^N7in!y2a`iYuOS!$LBdd&+$nEqKGKc4TvJ5h$!;8v(KI5 zZV_+58}J6wfH&X`bOYXiHz1051Kxl)@Jy;_QX>m^1Kxl)kOsT~Z=f6S2D|}L#2fGi zkp;W~Z@?Q!1Kxl)&<%Kl)$;~^vcXR_jFm7cObV02q%bK=3X{U5@ajon*W5J^DeRwA z_$L+qNrg1v2l+wWfFI-si6Y*BH{cCCHs!IY$O7JgH{cDV0dK$?=mxw2Z$K3B2E0LJ z0dK$?@CMR=H{cC)1Kxl)Ac}Yc-XOAoH{cC;18Kk;@CLd8Z@?Q6MZ5uT5Lv(*@CLkr zG~f+*1Kof(;0=f(-helVEZ_}z1KvOy@CLkrZonJx21F5Wz#Bvs@CLjAZy*hL1KvP4 z;0>168~CLLztk`myc93ROYu^?6fea~@lw1?t9V^nmo^lyA7t=@41SP78nAtApKieR zv3*1lZ@?Sy1|EX)5L9FVZ@?Sy2GW2x;0<&G-hekCig*LwAhLir;0<^KX}}xs2D$-n zz#9-nya8_zS->0c2E2hZ;0<^K-GDdX4TvJ%fH#ON;0<^K-as1g2E2i8z#H%eL=kVm z8$=fH2D|}pAPsl}-at24U2kw^FjyPwfz?Ie%o#(9m@#Aw$Bn>uwfU|#-__>+i2Eb% zkF5Ot5kJ}BCmY79NI%dI^n;b}2ksTQSL9xidqwUQxmUDT8b||aAPrb#7I`EMq=7V$ z28A?`2GT$pOtQe|20l0Nxq;6OJZJAY`?4c=xX#0M98xTcA5mDrsBF_}X z%_81_H{cDV0dK$?=mxw2Z$K3B2D|}p;6ZB-T1OV}2D|}pAPsl}-at3t4R`~hh&SL3 zA`5r}-held2D|}ppd0W8ya7?f8}J5^1-t=oz#B*d-hemI4R{0IfGFY(c!S6S-e5Vr zfnRFy#be`qme9+Q&}1r^sy~ydWa_xB`Pbq8b+~^WPTUc9KFM*@!Y4UC$#L(FMP`v% zWEPo4W|95=kk3EHS->K*$Sg98%p$YMEHaDCBD2UWGK52%a$YgsCS?r2$by6zK*;5m7`G`S{GoXK}NLH{cC;18Kk;@CLd8 zZ@?Q6MZ5uTz#Dk9&ZBja1-t=oz#B*d-hemI4R{0IfGFY(c!S6S-hemY4Wt2Yz#HfW zeyPDf!yKz3vWP4qi^w9fh%6$D+%k2`G-Q!Stvzb(QEO?y8}J6Y0dK$?5JkKJZ@?RP zoWkQ2kp;W~Z@?Q!1Kxl)&<%J4-he3L4S0jd0^Wc(;0>e!Z@?Sq2D|}pFrz3s^QysG zymjE$QN|dwP%TsoEmOhsh-#we5v76q3hpcD21F52L=?HN;J!k*WZr-`;0>e!Z@?Sq z2D|}pKos!?ya8|Ec|^}6Mi%e}ya8_@4R{0IKsVqGcmtw{H{cB-3wQ(GfH#l^ya8{} z?QY;F8~kL$Sh0{SBn!zxvXCq!OSdJ9Ta8<8HEtXm9Vo6X@4Xbym;cnac%cl#!HH4v zV)@6((caPS;o9)Q@^xsPQ+Ir&>~xcV5xhB_XaEs`ei9f(23$WS1BMSiH7c%*9N0J7 zJ*P5~63YYh9-v>E2j~rI=`5X>CY@7@H>j6J~TJp4NIir+o8TC>| zDX#{@OM^jW*fJOvnjdZKd|CEk>~0ymkU*lgyUpTRoZdc*Q@=a6v4+N?v1lwBi^kI1 z#-fBP;e9RP4N9E)o02#Zr>}`)>>9hqF5OPIcU`yBB`UQ_tx~JhU9Z$MwMxBomAXOs z(alZCT3NevS!+-m)CM)vz%+EkG&HDv)b=g4y$!m{vJb;&%kY5&5^9NB>b+WOqenGZ zEVGAOe?fysWmCF=ZlD|Vz8ffH3YkLIWFgDy5~(KDq*{}yCZlAOjFM4Q_*_20qGXg; zcdYkx^vkT4X30MMjZPWae6AC>cdYk!hvK=;sSbwJi4f3lz(RTtV1j*P~kL zQBqB+NwvkMT2_}xPRS`b7n_`NP!7sLIq0VB3}5y@$taeJrDCaA&QL5VOT|*L>}av1 zWF)8L>}Yc8oRU*=O3o&1hDJZnT9Tz(e}SSu&kKbvx>~B1+C)oLOVpCS){?9)F{lmd zz7A?**Vr|7`ylSl3O#3t(Owh)0#Lo` zeHu_Q3YkKtkoCThvAhadUkjNg-1o7Yy@K@@C}e#f46dLn*w>9hq?(+M=tS(Ui z6aWQa`3rzNm*?_ap7;L7FD0XpDP#&+?+Y14rjRLQD_qDZ83jNASm6Rd0Vn_pK)wKI zkn&@Ceq={U{RIlL0XKcX86`%EQIc=l@ek9>Y)b&150I1(qHIPyb&$PfA9qu-AF zItnGDAS=iUvVz=^f=nSR$O`f{3Nj@laU{+*5=Y08I7^o}x`9Exbc4E$O5L->>Dl47 zaRu!|=~Ma$VYl?$((A<+)SvrH4fWeseGO25jrvE`;2J$U+y>9wrf3;jhL)jaXqjGU znK}K~PJIQCT_d|duhnbyTD?}U)oWL|*Xn}{>4S91La-a{uv2|hAJs?oQGJd4N^XNn zCcCNZ0{vV+*U$BH{aioS&l~CITI%dAl`ff`m2rg?sYa@iYNQ&e)-|ctppwaMD!YI* zAPqBoNrR>D&U6X+L4J@QSM)nx^eGubwBtim6*WW+QPP=oCY>+vp(!P!O=uI^gf^i~T%b*G z6WT zl#H?4*RiYa8oS0Wu}y3f+j}mdWOM`FKsQ*WZg6HWn3TQZ>YamuCs6zh!7M*Ru)4m9 zMwneAWLaewG&ru>*hhnhYg4n2E3B}h)9Lh8(&^;+*{VO!(nmAQldiUnuC}dhYui3- zaiej*HyRsMGTBYlUqAs+02BZPKmkwy6u^8H!0PtetS(tyB+i`hBD@GM!i(@CyqXtY zezL*SgA79^j2{2uhr2SQ0ck)QkOrgyX+Rou<)4}LOqXO2xBdbj z3Q=Sf8AV2sQDhVuMK&KrmenQX2l+vMkRRj+`9Xe=AM=qP4XO-EhF~FB2o{2cU?Ert zmd*>7toET~C>ctoNhKqrWR#3*GNZE1%L1v^ja2Jd(eK&e%5!<%jXXCJjYK1nxa<9m z-}(xm{u&D{mOVS%g|f19T}@Zh)q3C66f%YEr9xI;0c6+6E->H>xR(Z;!C){L3}h4; z<*BfCo(iK&bQ~Q=$I)?goOU`6kE7$vqvJHFWU`yeE-Uj)mUD zZokw}zwA>c8ihuoQD_uhY!p5Is{Q({$QoMF%V=;l%NEI&Y8y>#x`5OuhQD96IF%+;|h zeILx8V0J-+b+?UuGjv}MTC^GpXLo>(^`H{~L{X>4p5BWi)cKw6g z29->9Q}q|p?~NfUGE<%wMyOBN}bgu2DL%m*FkOU8oS0W=}bDWkaVVG6n#Zs z(O2|WsOVGrivH3SeM-ilUb;c8QXA9;HF-{+_g0?wOqXO2xBddnOY_paG%wAox6Mll zU-1&&pW7p$*y6+iVthwD?b?cp0ojFLYYVdY4CJM(twhoOWZMW$Am8FNI_;4 z6=Vf@8wHt?kvI~kcH*4*)I*b&!X9Sdtny4nKiE83zO{5dmL^ZK* zHIb5$wX(KvS*zE|T3IV=m)C#vOqXO2xBddPU2Rv})%NAB?JArKr@}3^!ew=dYcvbJ{ppetRySR(!dix%k#Y|j7GP*+Pv<{Y#bXMC~hi+ zO!0iVi{gbc3-X?{B5^g6vS zP1Ew~wCl^$`BbOrJktDWudC--eVx`%)4I#+zCZ0JP1AW)r`6@tURRH!`Z}$jrgfLs zeSg|dnvNm^c9gI7jdmB`UrviRM7TP_H4%Ow!W$#}V1zeCxHiHMMfl+eyCYl|;YT9; zXoTw{yg9-R5q>Pfk4N~42scLf$p~+W@KX_PityG5KONz15q>7Z%@N)n;g$$L8{yUn zw?();!W|LzM7T4;&qet82zN!eJHk66{6d6bgm*@`C&IlE-WB295$=nyH^O@&{9=Ur zBRmk{mm<73!Y@a7Fv9yH{7Qs<5#AqRe}so3tVcKy;o%66MA(S%fe4RAI2hrv2t|Ys zMmQAV@d!^uI2_^02p@`YB*M`M$08h$@ZmCS6kq(_$)&vN@^aQI%F%n>Z;yUswEN&C z#jf&2@m%?)eWPO6WrM-`!HbJsWkox<>)QwPtWsK1>C^u4kt6Xw$=SK0d$;^GDVY%{aW9Pq9&e|CN6g?~Mce-SNEQJLPGt7njAHd}Ur6u01s>t}Nel zsyyxwzP4N?M)S2()=Kq!&n4xtkN+Dd!Sz#CJ7;GP9Y4FXDa~VTb7$q|H+ObR`KmnT zPnKu9Ufddcjz5dr%D+w(w@()CDJP#O?kwYQ?f8L>;=d-Bc38gLD9+iyIjfCV*m3+o z@$Rq21^Cn$=_FVGp8&3Skeb0X5)=9sArkpq2S$rlYYsDX( zU3DDN4b`0$ZO_8)!n;Kq@S{U11dsz z-20Z%OGEPF@=S^^l_yb*2j}?kPG2%v@rfg&;YFt}oxFH-+8{{O4x|KsyIeQ9iR z|05e8er)~NV~3v@-F4gR|MZ_Ru&b=s#ibEm z7vY)+*G0H7!p#xxjBrnc2O{i`5a}=`UA!|=>;4GukML-OCnJ0$!p9=~UW8GEXCizy z!e2*tHp1UU_=gDp6yaYY{Ck9NMfjfxgV&VdyCPf`;q?*T6yePgZi;Yggu5f$7vaGO z4@Wo@;dq3PMmQPa4uVuY_o z_}2*Ei142gUW~9-mYL#}5iXB#RfKCJ+z{cd5pIj{jtF}rysr!!#gy`Lba=F^WfPrw z_cN(54F>72G%bg8ul`HNou<7ycn6C>g+Oi`SLat>S2p7%0thrnAeV2s`AzM5-rH~L zIBf@kMG{DPlBVfcs;|?0Qv?ubpMZR9pSe9EP$e*H9;WxDX>~j4^|a;beWnN?uzdpZ zZ2Ro2iNL%Fn1m;a( zyLp(_t4`;Ayta=30$T~BJlwj(90U+p6ajg;DDw7;K%RiS%(Jlsfw~0R&Zo4$G|e6F zwB@<=%tru$*$K$A*;#of0&Nk<*owjvc_JaTdn*>rGZqD%+0thUcfV^Dv6|jE< zwi1w+TbY=HK-&bin}=z=>a^|Sw?70B*!;deED%7TI|NdH?9LH65(E&Cm&U*<5m@%| zzU=3h#_Fn^XFA_ypRVflT-EdL`*?QU`hEo`$3N?Joc6w#yL>rlItv8q5vb_`z>mMn*}rS%h`URm?R-l6t4_O1$dMtiyaZAn zF7FvSGX(laKwkFmnmOX-Cm=7E{~9~P<_L5xU()eZr_G(QEg^uwtOQaX&ia1uLjZyK z6OfnlXKW7$)FmJ<>k{++WhT(Kd`QPzoi6h=a&8E8l|ahFt{$J`LSPjM$jeo{>dv|A z1mtDcuaM(A9|7ZbLS?%gw!7Z>u7!CBATS|N&8zC`SvhTYy;-;KeF&@~fofi**J-+n zOq??UT_GS3yK*HQ2LhV}a(S8Nr|ISz{z3qOwh73?wu##x0@DfP@-od&)9G9C4g?UG z7Xf)VFS53az$SsZc~G|ipGwB@<=%tru$*$K$A z*;#of0&Nk<*owjvc_JaTdn*>rGZqD%+0thUcfV^Dv6|jEa^|Sw?70B7z|P#Vu1hx-60?^yK^lZ2?B|Lyi6oa5on&kyz?tnC> zyVrTU>s9yfH3A515~$`?_4VdEFZ|bb*SqjmEk$6p2~_hcy-w5BrsM1pSS$f~xLE%7 zj==c{zR)L0<#m4XS1{NP6XN_kju+7 zzdCK}xaLSR)1$jeo|^3J;r0`tzVwEZ;Aozt}Cx%JFP0D;*F$g|m5 zc_#vG5y<6bnqQr^bzJs?00Nr?QXX#3@fQLJESiA4T=W&Ne+0G?ke6GTn1evu1h$)p zX}#*S?c=vU1Q782kTHNj7YU^P*u`UWObDzhfoXYp=6`oi(2S0a4iq<)FN){Ob&40t zFdUp16)%>5oE+^P?H;ZTkCv~mF5hzMj!&0y*IA}#H!!G9)2=T%`@Y=kG(SzN?@#m7 zw7R_dI=wGVr!B7@cY1$ye%fA|pWc_IX?brPV1*>-Q{)P zpZ1fc={%~_>hfu?tH)7&oz_p&y36anKkX+?$C-Rtd6pN-9Oj>hOUT@Cn zSK&;@ou>UddPj@Exde>kb9s1$KoShPfg*4o0+Gq5FFy3x zqw7yRa&)wBw7dAL9c4xjE*lIsid)LW-8U*eS -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 90 90 -idx=0 N Number of bonds : 2 -N N : 0 , C C : 26 , 1.0 -BOND CREATED 0 0 26 1.0 N C -N N : 0 , C C : 67 , 2.0 -BOND CREATED 0 0 67 2.0 N C -BONDS [('N', 'C', 1.0, 1.443), ('N', 'C', 2.0, 1.315)] -idx=1 N Number of bonds : 2 -N N : 1 , C C : 43 , 1.0 -BOND CREATED 1 1 43 1.0 N C -N N : 1 , C C : 51 , 1.0 -BOND CREATED 1 1 51 1.0 N C -BONDS [('N', 'C', 1.0, 1.372), ('N', 'C', 1.0, 1.433)] -idx=2 C Number of bonds : 4 -C C : 2 , C C : 4 , 1.0 -BOND CREATED 2 2 4 1.0 C C -C C : 2 , C C : 56 , 1.0 -BOND CREATED 2 2 56 1.0 C C -C C : 2 , C C : 62 , 1.0 -BOND CREATED 2 2 62 1.0 C C -C C : 2 , H H : 63 , 1.0 -BOND CREATED 2 2 63 1.0 C H -BONDS [('C', 'C', 1.0, 1.533), ('C', 'C', 1.0, 1.52), ('C', 'C', 1.0, 1.528), ('C', 'H', 1.0, 1.0)] -idx=3 H Number of bonds : 1 -H H : 3 , C C : 62 , 1.0 -BOND CREATED 3 3 62 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=4 C Number of bonds : 4 -C C : 2 , C C : 4 , 1.0 -BOND CREATED 4 4 2 1.0 C C -C C : 4 , H H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C C : 4 , H H : 7 , 1.0 -BOND CREATED 4 4 7 1.0 C H -C C : 4 , H H : 57 , 1.0 -BOND CREATED 4 4 57 1.0 C H -BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=5 H Number of bonds : 1 -C C : 4 , H H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=6 C Number of bonds : 4 -C C : 6 , C C : 10 , 1.0 -BOND CREATED 6 6 10 1.0 C C -C C : 6 , C C : 27 , 1.0 -BOND CREATED 6 6 27 1.0 C C -C C : 6 , C C : 41 , 1.0 -BOND CREATED 6 6 41 1.0 C C -C C : 6 , H H : 76 , 1.0 -BOND CREATED 6 6 76 1.0 C H -BONDS [('C', 'C', 1.0, 1.533), ('C', 'C', 1.0, 1.517), ('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 1.0)] -idx=7 H Number of bonds : 1 -C C : 4 , H H : 7 , 1.0 -BOND CREATED 7 7 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=8 H Number of bonds : 1 -H H : 8 , C C : 41 , 1.0 -BOND CREATED 8 8 41 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=9 H Number of bonds : 1 -H H : 9 , C C : 41 , 1.0 -BOND CREATED 9 9 41 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=10 C Number of bonds : 4 -C C : 6 , C C : 10 , 1.0 -BOND CREATED 10 10 6 1.0 C C -C C : 10 , H H : 12 , 1.0 -BOND CREATED 10 10 12 1.0 C H -C C : 10 , H H : 13 , 1.0 -BOND CREATED 10 10 13 1.0 C H -C C : 10 , H H : 38 , 1.0 -BOND CREATED 10 10 38 1.0 C H -BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98)] -idx=11 H Number of bonds : 1 -H H : 11 , C C : 20 , 1.0 -BOND CREATED 11 11 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=12 H Number of bonds : 1 -C C : 10 , H H : 12 , 1.0 -BOND CREATED 12 12 10 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=13 H Number of bonds : 1 -C C : 10 , H H : 13 , 1.0 -BOND CREATED 13 13 10 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=14 C Number of bonds : 3 -C C : 14 , H H : 15 , 1.0 -BOND CREATED 14 14 15 1.0 C H -C C : 14 , C C : 43 , 2.0 -BOND CREATED 14 14 43 2.0 C C -C C : 14 , C C : 67 , 1.0 -BOND CREATED 14 14 67 1.0 C C -BONDS [('C', 'H', 1.0, 0.95), ('C', 'C', 2.0, 1.389), ('C', 'C', 1.0, 1.443)] -idx=15 H Number of bonds : 1 -C C : 14 , H H : 15 , 1.0 -BOND CREATED 15 15 14 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=16 C Number of bonds : 4 -C C : 16 , H H : 19 , 1.0 -BOND CREATED 16 16 19 1.0 C H -C C : 16 , H H : 22 , 1.0 -BOND CREATED 16 16 22 1.0 C H -C C : 16 , C C : 44 , 1.0 -BOND CREATED 16 16 44 1.0 C C -C C : 16 , H H : 50 , 1.0 -BOND CREATED 16 16 50 1.0 C H -BONDS [('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.537), ('C', 'H', 1.0, 0.979)] -idx=17 H Number of bonds : 1 -H H : 17 , C C : 53 , 1.0 -BOND CREATED 17 17 53 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=18 H Number of bonds : 1 -H H : 18 , C C : 53 , 1.0 -BOND CREATED 18 18 53 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=19 H Number of bonds : 1 -C C : 16 , H H : 19 , 1.0 -BOND CREATED 19 19 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=20 C Number of bonds : 4 -H H : 11 , C C : 20 , 1.0 -BOND CREATED 20 20 11 1.0 C H -C C : 20 , H H : 21 , 1.0 -BOND CREATED 20 20 21 1.0 C H -C C : 20 , C C : 75 , 1.0 -BOND CREATED 20 20 75 1.0 C C -C C : 20 , H H : 80 , 1.0 -BOND CREATED 20 20 80 1.0 C H -BONDS [('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.981), ('C', 'C', 1.0, 1.54), ('C', 'H', 1.0, 0.981)] -idx=21 H Number of bonds : 1 -C C : 20 , H H : 21 , 1.0 -BOND CREATED 21 21 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=22 H Number of bonds : 1 -C C : 16 , H H : 22 , 1.0 -BOND CREATED 22 22 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=23 H Number of bonds : 1 -H H : 23 , C C : 77 , 1.0 -BOND CREATED 23 23 77 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=24 C Number of bonds : 4 -C C : 24 , C C : 25 , 1.0 -BOND CREATED 24 24 25 1.0 C C -C C : 24 , C C : 28 , 1.0 -BOND CREATED 24 24 28 1.0 C C -C C : 24 , C C : 31 , 1.0 -BOND CREATED 24 24 31 1.0 C C -C C : 24 , H H : 52 , 1.0 -BOND CREATED 24 24 52 1.0 C H -BONDS [('C', 'C', 1.0, 1.519), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.536), ('C', 'H', 1.0, 1.0)] -idx=25 C Number of bonds : 3 -C C : 24 , C C : 25 , 1.0 -BOND CREATED 25 25 24 1.0 C C -C C : 25 , C C : 47 , 1.5 -BOND CREATED 25 25 47 1.5 C C -C C : 25 , C C : 51 , 1.5 -BOND CREATED 25 25 51 1.5 C C -BONDS [('C', 'C', 1.0, 1.519), ('C', 'C', 1.5, 1.402), ('C', 'C', 1.5, 1.415)] -idx=26 C Number of bonds : 3 -N N : 0 , C C : 26 , 1.0 -BOND CREATED 26 26 0 1.0 C N -C C : 26 , C C : 27 , 1.5 -BOND CREATED 26 26 27 1.5 C C -C C : 26 , C C : 66 , 1.5 -BOND CREATED 26 26 66 1.5 C C -BONDS [('C', 'N', 1.0, 1.443), ('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.41)] -idx=27 C Number of bonds : 3 -C C : 6 , C C : 27 , 1.0 -BOND CREATED 27 27 6 1.0 C C -C C : 26 , C C : 27 , 1.5 -BOND CREATED 27 27 26 1.5 C C -C C : 27 , C C : 36 , 1.5 -BOND CREATED 27 27 36 1.5 C C -BONDS [('C', 'C', 1.0, 1.517), ('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.398)] -idx=28 C Number of bonds : 4 -C C : 24 , C C : 28 , 1.0 -BOND CREATED 28 28 24 1.0 C C -C C : 28 , H H : 29 , 1.0 -BOND CREATED 28 28 29 1.0 C H -C C : 28 , H H : 30 , 1.0 -BOND CREATED 28 28 30 1.0 C H -C C : 28 , H H : 35 , 1.0 -BOND CREATED 28 28 35 1.0 C H -BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=29 H Number of bonds : 1 -C C : 28 , H H : 29 , 1.0 -BOND CREATED 29 29 28 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=30 H Number of bonds : 1 -C C : 28 , H H : 30 , 1.0 -BOND CREATED 30 30 28 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=31 C Number of bonds : 4 -C C : 24 , C C : 31 , 1.0 -BOND CREATED 31 31 24 1.0 C C -C C : 31 , H H : 32 , 1.0 -BOND CREATED 31 31 32 1.0 C H -C C : 31 , H H : 33 , 1.0 -BOND CREATED 31 31 33 1.0 C H -C C : 31 , H H : 34 , 1.0 -BOND CREATED 31 31 34 1.0 C H -BONDS [('C', 'C', 1.0, 1.536), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=32 H Number of bonds : 1 -C C : 31 , H H : 32 , 1.0 -BOND CREATED 32 32 31 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=33 H Number of bonds : 1 -C C : 31 , H H : 33 , 1.0 -BOND CREATED 33 33 31 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=34 H Number of bonds : 1 -C C : 31 , H H : 34 , 1.0 -BOND CREATED 34 34 31 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=35 H Number of bonds : 1 -C C : 28 , H H : 35 , 1.0 -BOND CREATED 35 35 28 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=36 C Number of bonds : 3 -C C : 27 , C C : 36 , 1.5 -BOND CREATED 36 36 27 1.5 C C -C C : 36 , H H : 37 , 1.0 -BOND CREATED 36 36 37 1.0 C H -C C : 36 , C C : 68 , 1.5 -BOND CREATED 36 36 68 1.5 C C -BONDS [('C', 'C', 1.5, 1.398), ('C', 'H', 1.0, 0.951), ('C', 'C', 1.5, 1.385)] -idx=37 H Number of bonds : 1 -C C : 36 , H H : 37 , 1.0 -BOND CREATED 37 37 36 1.0 H C -BONDS [('H', 'C', 1.0, 0.951)] -idx=38 H Number of bonds : 1 -C C : 10 , H H : 38 , 1.0 -BOND CREATED 38 38 10 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=39 H Number of bonds : 1 -H H : 39 , C C : 68 , 1.0 -BOND CREATED 39 39 68 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=40 H Number of bonds : 1 -H H : 40 , C C : 72 , 1.0 -BOND CREATED 40 40 72 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=41 C Number of bonds : 4 -C C : 6 , C C : 41 , 1.0 -BOND CREATED 41 41 6 1.0 C C -H H : 8 , C C : 41 , 1.0 -BOND CREATED 41 41 8 1.0 C H -H H : 9 , C C : 41 , 1.0 -BOND CREATED 41 41 9 1.0 C H -C C : 41 , H H : 42 , 1.0 -BOND CREATED 41 41 42 1.0 C H -BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=42 H Number of bonds : 1 -C C : 41 , H H : 42 , 1.0 -BOND CREATED 42 42 41 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=43 C Number of bonds : 3 -N N : 1 , C C : 43 , 1.0 -BOND CREATED 43 43 1 1.0 C N -C C : 14 , C C : 43 , 2.0 -BOND CREATED 43 43 14 2.0 C C -C C : 43 , C C : 44 , 1.0 -BOND CREATED 43 43 44 1.0 C C -BONDS [('C', 'N', 1.0, 1.372), ('C', 'C', 2.0, 1.389), ('C', 'C', 1.0, 1.564)] -idx=44 C Number of bonds : 4 -C C : 16 , C C : 44 , 1.0 -BOND CREATED 44 44 16 1.0 C C -C C : 43 , C C : 44 , 1.0 -BOND CREATED 44 44 43 1.0 C C -C C : 44 , C C : 45 , 1.0 -BOND CREATED 44 44 45 1.0 C C -C C : 44 , C C : 53 , 1.0 -BOND CREATED 44 44 53 1.0 C C -BONDS [('C', 'C', 1.0, 1.537), ('C', 'C', 1.0, 1.564), ('C', 'C', 1.0, 1.538), ('C', 'C', 1.0, 1.544)] -idx=45 C Number of bonds : 4 -C C : 44 , C C : 45 , 1.0 -BOND CREATED 45 45 44 1.0 C C -C C : 45 , H H : 46 , 1.0 -BOND CREATED 45 45 46 1.0 C H -C C : 45 , H H : 48 , 1.0 -BOND CREATED 45 45 48 1.0 C H -C C : 45 , H H : 55 , 1.0 -BOND CREATED 45 45 55 1.0 C H -BONDS [('C', 'C', 1.0, 1.538), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979)] -idx=46 H Number of bonds : 1 -C C : 45 , H H : 46 , 1.0 -BOND CREATED 46 46 45 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=47 C Number of bonds : 3 -C C : 25 , C C : 47 , 1.5 -BOND CREATED 47 47 25 1.5 C C -C C : 47 , C C : 58 , 1.5 -BOND CREATED 47 47 58 1.5 C C -C C : 47 , H H : 59 , 1.0 -BOND CREATED 47 47 59 1.0 C H -BONDS [('C', 'C', 1.5, 1.402), ('C', 'C', 1.5, 1.382), ('C', 'H', 1.0, 0.95)] -idx=48 H Number of bonds : 1 -C C : 45 , H H : 48 , 1.0 -BOND CREATED 48 48 45 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=49 C Number of bonds : 3 -C C : 49 , C C : 56 , 1.5 -BOND CREATED 49 49 56 1.5 C C -C C : 49 , C C : 58 , 1.5 -BOND CREATED 49 49 58 1.5 C C -C C : 49 , H H : 61 , 1.0 -BOND CREATED 49 49 61 1.0 C H -BONDS [('C', 'C', 1.5, 1.398), ('C', 'C', 1.5, 1.387), ('C', 'H', 1.0, 0.95)] -idx=50 H Number of bonds : 1 -C C : 16 , H H : 50 , 1.0 -BOND CREATED 50 50 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=51 C Number of bonds : 3 -N N : 1 , C C : 51 , 1.0 -BOND CREATED 51 51 1 1.0 C N -C C : 25 , C C : 51 , 1.5 -BOND CREATED 51 51 25 1.5 C C -C C : 51 , C C : 56 , 1.5 -BOND CREATED 51 51 56 1.5 C C -BONDS [('C', 'N', 1.0, 1.433), ('C', 'C', 1.5, 1.415), ('C', 'C', 1.5, 1.42)] -idx=52 H Number of bonds : 1 -C C : 24 , H H : 52 , 1.0 -BOND CREATED 52 52 24 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=53 C Number of bonds : 4 -H H : 17 , C C : 53 , 1.0 -BOND CREATED 53 53 17 1.0 C H -H H : 18 , C C : 53 , 1.0 -BOND CREATED 53 53 18 1.0 C H -C C : 44 , C C : 53 , 1.0 -BOND CREATED 53 53 44 1.0 C C -C C : 53 , H H : 54 , 1.0 -BOND CREATED 53 53 54 1.0 C H -BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.544), ('C', 'H', 1.0, 0.98)] -idx=54 H Number of bonds : 1 -C C : 53 , H H : 54 , 1.0 -BOND CREATED 54 54 53 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=55 H Number of bonds : 1 -C C : 45 , H H : 55 , 1.0 -BOND CREATED 55 55 45 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=56 C Number of bonds : 3 -C C : 2 , C C : 56 , 1.0 -BOND CREATED 56 56 2 1.0 C C -C C : 49 , C C : 56 , 1.5 -BOND CREATED 56 56 49 1.5 C C -C C : 51 , C C : 56 , 1.5 -BOND CREATED 56 56 51 1.5 C C -BONDS [('C', 'C', 1.0, 1.52), ('C', 'C', 1.5, 1.398), ('C', 'C', 1.5, 1.42)] -idx=57 H Number of bonds : 1 -C C : 4 , H H : 57 , 1.0 -BOND CREATED 57 57 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=58 C Number of bonds : 3 -C C : 47 , C C : 58 , 1.5 -BOND CREATED 58 58 47 1.5 C C -C C : 49 , C C : 58 , 1.5 -BOND CREATED 58 58 49 1.5 C C -C C : 58 , H H : 60 , 1.0 -BOND CREATED 58 58 60 1.0 C H -BONDS [('C', 'C', 1.5, 1.382), ('C', 'C', 1.5, 1.387), ('C', 'H', 1.0, 0.951)] -idx=59 H Number of bonds : 1 -C C : 47 , H H : 59 , 1.0 -BOND CREATED 59 59 47 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=60 H Number of bonds : 1 -C C : 58 , H H : 60 , 1.0 -BOND CREATED 60 60 58 1.0 H C -BONDS [('H', 'C', 1.0, 0.951)] -idx=61 H Number of bonds : 1 -C C : 49 , H H : 61 , 1.0 -BOND CREATED 61 61 49 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=62 C Number of bonds : 4 -C C : 2 , C C : 62 , 1.0 -BOND CREATED 62 62 2 1.0 C C -H H : 3 , C C : 62 , 1.0 -BOND CREATED 62 62 3 1.0 C H -C C : 62 , H H : 64 , 1.0 -BOND CREATED 62 62 64 1.0 C H -C C : 62 , H H : 65 , 1.0 -BOND CREATED 62 62 65 1.0 C H -BONDS [('C', 'C', 1.0, 1.528), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=63 H Number of bonds : 1 -C C : 2 , H H : 63 , 1.0 -BOND CREATED 63 63 2 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=64 H Number of bonds : 1 -C C : 62 , H H : 64 , 1.0 -BOND CREATED 64 64 62 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=65 H Number of bonds : 1 -C C : 62 , H H : 65 , 1.0 -BOND CREATED 65 65 62 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=66 C Number of bonds : 3 -C C : 26 , C C : 66 , 1.5 -BOND CREATED 66 66 26 1.5 C C -C C : 66 , C C : 72 , 1.5 -BOND CREATED 66 66 72 1.5 C C -C C : 66 , C C : 74 , 1.0 -BOND CREATED 66 66 74 1.0 C C -BONDS [('C', 'C', 1.5, 1.41), ('C', 'C', 1.5, 1.397), ('C', 'C', 1.0, 1.523)] -idx=67 C Number of bonds : 3 -N N : 0 , C C : 67 , 2.0 -BOND CREATED 67 67 0 2.0 C N -C C : 14 , C C : 67 , 1.0 -BOND CREATED 67 67 14 1.0 C C -C C : 67 , C C : 75 , 1.0 -BOND CREATED 67 67 75 1.0 C C -BONDS [('C', 'N', 2.0, 1.315), ('C', 'C', 1.0, 1.443), ('C', 'C', 1.0, 1.559)] -idx=68 C Number of bonds : 3 -C C : 36 , C C : 68 , 1.5 -BOND CREATED 68 68 36 1.5 C C -H H : 39 , C C : 68 , 1.0 -BOND CREATED 68 68 39 1.0 C H -C C : 68 , C C : 72 , 1.5 -BOND CREATED 68 68 72 1.5 C C -BONDS [('C', 'C', 1.5, 1.385), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.386)] -idx=69 H Number of bonds : 1 -H H : 69 , C C : 70 , 1.0 -BOND CREATED 69 69 70 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=70 C Number of bonds : 4 -H H : 69 , C C : 70 , 1.0 -BOND CREATED 70 70 69 1.0 C H -C C : 70 , H H : 71 , 1.0 -BOND CREATED 70 70 71 1.0 C H -C C : 70 , H H : 73 , 1.0 -BOND CREATED 70 70 73 1.0 C H -C C : 70 , C C : 74 , 1.0 -BOND CREATED 70 70 74 1.0 C C -BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.535)] -idx=71 H Number of bonds : 1 -C C : 70 , H H : 71 , 1.0 -BOND CREATED 71 71 70 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=72 C Number of bonds : 3 -H H : 40 , C C : 72 , 1.0 -BOND CREATED 72 72 40 1.0 C H -C C : 66 , C C : 72 , 1.5 -BOND CREATED 72 72 66 1.5 C C -C C : 68 , C C : 72 , 1.5 -BOND CREATED 72 72 68 1.5 C C -BONDS [('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.397), ('C', 'C', 1.5, 1.386)] -idx=73 H Number of bonds : 1 -C C : 70 , H H : 73 , 1.0 -BOND CREATED 73 73 70 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=74 C Number of bonds : 4 -C C : 66 , C C : 74 , 1.0 -BOND CREATED 74 74 66 1.0 C C -C C : 70 , C C : 74 , 1.0 -BOND CREATED 74 74 70 1.0 C C -C C : 74 , C C : 86 , 1.0 -BOND CREATED 74 74 86 1.0 C C -C C : 74 , H H : 89 , 1.0 -BOND CREATED 74 74 89 1.0 C H -BONDS [('C', 'C', 1.0, 1.523), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.532), ('C', 'H', 1.0, 1.0)] -idx=75 C Number of bonds : 4 -C C : 20 , C C : 75 , 1.0 -BOND CREATED 75 75 20 1.0 C C -C C : 67 , C C : 75 , 1.0 -BOND CREATED 75 75 67 1.0 C C -C C : 75 , C C : 77 , 1.0 -BOND CREATED 75 75 77 1.0 C C -C C : 75 , C C : 81 , 1.0 -BOND CREATED 75 75 81 1.0 C C -BONDS [('C', 'C', 1.0, 1.54), ('C', 'C', 1.0, 1.559), ('C', 'C', 1.0, 1.546), ('C', 'C', 1.0, 1.535)] -idx=76 H Number of bonds : 1 -C C : 6 , H H : 76 , 1.0 -BOND CREATED 76 76 6 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=77 C Number of bonds : 4 -H H : 23 , C C : 77 , 1.0 -BOND CREATED 77 77 23 1.0 C H -C C : 75 , C C : 77 , 1.0 -BOND CREATED 77 77 75 1.0 C C -C C : 77 , H H : 78 , 1.0 -BOND CREATED 77 77 78 1.0 C H -C C : 77 , H H : 79 , 1.0 -BOND CREATED 77 77 79 1.0 C H -BONDS [('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.546), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98)] -idx=78 H Number of bonds : 1 -C C : 77 , H H : 78 , 1.0 -BOND CREATED 78 78 77 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=79 H Number of bonds : 1 -C C : 77 , H H : 79 , 1.0 -BOND CREATED 79 79 77 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=80 H Number of bonds : 1 -C C : 20 , H H : 80 , 1.0 -BOND CREATED 80 80 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=81 C Number of bonds : 4 -C C : 75 , C C : 81 , 1.0 -BOND CREATED 81 81 75 1.0 C C -C C : 81 , H H : 82 , 1.0 -BOND CREATED 81 81 82 1.0 C H -C C : 81 , H H : 83 , 1.0 -BOND CREATED 81 81 83 1.0 C H -C C : 81 , H H : 84 , 1.0 -BOND CREATED 81 81 84 1.0 C H -BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=82 H Number of bonds : 1 -C C : 81 , H H : 82 , 1.0 -BOND CREATED 82 82 81 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=83 H Number of bonds : 1 -C C : 81 , H H : 83 , 1.0 -BOND CREATED 83 83 81 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=84 H Number of bonds : 1 -C C : 81 , H H : 84 , 1.0 -BOND CREATED 84 84 81 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=85 H Number of bonds : 1 -H H : 85 , C C : 86 , 1.0 -BOND CREATED 85 85 86 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=86 C Number of bonds : 4 -C C : 74 , C C : 86 , 1.0 -BOND CREATED 86 86 74 1.0 C C -H H : 85 , C C : 86 , 1.0 -BOND CREATED 86 86 85 1.0 C H -C C : 86 , H H : 87 , 1.0 -BOND CREATED 86 86 87 1.0 C H -C C : 86 , H H : 88 , 1.0 -BOND CREATED 86 86 88 1.0 C H -BONDS [('C', 'C', 1.0, 1.532), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.979)] -idx=87 H Number of bonds : 1 -C C : 86 , H H : 87 , 1.0 -BOND CREATED 87 87 86 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=88 H Number of bonds : 1 -C C : 86 , H H : 88 , 1.0 -BOND CREATED 88 88 86 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=89 H Number of bonds : 1 -C C : 74 , H H : 89 , 1.0 -BOND CREATED 89 89 74 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 24 24 -idx=0 N Number of bonds : 2 -N N : 0 , C C : 19 , 2.0 -BOND CREATED 0 0 19 2.0 N C -N N : 0 , C C : 21 , 1.0 -BOND CREATED 0 0 21 1.0 N C -BONDS [('N', 'C', 2.0, 1.318), ('N', 'C', 1.0, 1.463)] -idx=1 N Number of bonds : 2 -N N : 1 , C C : 2 , 1.0 -BOND CREATED 1 1 2 1.0 N C -N N : 1 , C C : 19 , 1.0 -BOND CREATED 1 1 19 1.0 N C -BONDS [('N', 'C', 1.0, 1.464), ('N', 'C', 1.0, 1.323)] -idx=2 C Number of bonds : 4 -N N : 1 , C C : 2 , 1.0 -BOND CREATED 2 2 1 1.0 C N -C C : 2 , H H : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C H -C C : 2 , C C : 5 , 1.0 -BOND CREATED 2 2 5 1.0 C C -C C : 2 , C C : 8 , 1.0 -BOND CREATED 2 2 8 1.0 C C -BONDS [('C', 'N', 1.0, 1.464), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.526), ('C', 'C', 1.0, 1.523)] -idx=3 H Number of bonds : 1 -C C : 2 , H H : 3 , 1.0 -BOND CREATED 3 3 2 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=4 H Number of bonds : 1 -H H : 4 , C C : 5 , 1.0 -BOND CREATED 4 4 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=5 C Number of bonds : 4 -C C : 2 , C C : 5 , 1.0 -BOND CREATED 5 5 2 1.0 C C -H H : 4 , C C : 5 , 1.0 -BOND CREATED 5 5 4 1.0 C H -C C : 5 , H H : 6 , 1.0 -BOND CREATED 5 5 6 1.0 C H -C C : 5 , H H : 10 , 1.0 -BOND CREATED 5 5 10 1.0 C H -BONDS [('C', 'C', 1.0, 1.526), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=6 H Number of bonds : 1 -C C : 5 , H H : 6 , 1.0 -BOND CREATED 6 6 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=7 H Number of bonds : 1 -H H : 7 , C C : 16 , 1.0 -BOND CREATED 7 7 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=8 C Number of bonds : 4 -C C : 2 , C C : 8 , 1.0 -BOND CREATED 8 8 2 1.0 C C -C C : 8 , H H : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C H -C C : 8 , H H : 11 , 1.0 -BOND CREATED 8 8 11 1.0 C H -C C : 8 , H H : 12 , 1.0 -BOND CREATED 8 8 12 1.0 C H -BONDS [('C', 'C', 1.0, 1.523), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98)] -idx=9 H Number of bonds : 1 -C C : 8 , H H : 9 , 1.0 -BOND CREATED 9 9 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=10 H Number of bonds : 1 -C C : 5 , H H : 10 , 1.0 -BOND CREATED 10 10 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=11 H Number of bonds : 1 -C C : 8 , H H : 11 , 1.0 -BOND CREATED 11 11 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=12 H Number of bonds : 1 -C C : 8 , H H : 12 , 1.0 -BOND CREATED 12 12 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=13 C Number of bonds : 4 -C C : 13 , H H : 14 , 1.0 -BOND CREATED 13 13 14 1.0 C H -C C : 13 , H H : 15 , 1.0 -BOND CREATED 13 13 15 1.0 C H -C C : 13 , C C : 21 , 1.0 -BOND CREATED 13 13 21 1.0 C C -C C : 13 , H H : 23 , 1.0 -BOND CREATED 13 13 23 1.0 C H -BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.519), ('C', 'H', 1.0, 0.98)] -idx=14 H Number of bonds : 1 -C C : 13 , H H : 14 , 1.0 -BOND CREATED 14 14 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=15 H Number of bonds : 1 -C C : 13 , H H : 15 , 1.0 -BOND CREATED 15 15 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=16 C Number of bonds : 4 -H H : 7 , C C : 16 , 1.0 -BOND CREATED 16 16 7 1.0 C H -C C : 16 , H H : 17 , 1.0 -BOND CREATED 16 16 17 1.0 C H -C C : 16 , H H : 18 , 1.0 -BOND CREATED 16 16 18 1.0 C H -C C : 16 , C C : 21 , 1.0 -BOND CREATED 16 16 21 1.0 C C -BONDS [('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98), ('C', 'C', 1.0, 1.533)] -idx=17 H Number of bonds : 1 -C C : 16 , H H : 17 , 1.0 -BOND CREATED 17 17 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=18 H Number of bonds : 1 -C C : 16 , H H : 18 , 1.0 -BOND CREATED 18 18 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=19 C Number of bonds : 3 -N N : 0 , C C : 19 , 2.0 -BOND CREATED 19 19 0 2.0 C N -N N : 1 , C C : 19 , 1.0 -BOND CREATED 19 19 1 1.0 C N -C C : 19 , H H : 20 , 1.0 -BOND CREATED 19 19 20 1.0 C H -BONDS [('C', 'N', 2.0, 1.318), ('C', 'N', 1.0, 1.323), ('C', 'H', 1.0, 0.95)] -idx=20 H Number of bonds : 1 -C C : 19 , H H : 20 , 1.0 -BOND CREATED 20 20 19 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=21 C Number of bonds : 4 -N N : 0 , C C : 21 , 1.0 -BOND CREATED 21 21 0 1.0 C N -C C : 13 , C C : 21 , 1.0 -BOND CREATED 21 21 13 1.0 C C -C C : 16 , C C : 21 , 1.0 -BOND CREATED 21 21 16 1.0 C C -C C : 21 , H H : 22 , 1.0 -BOND CREATED 21 21 22 1.0 C H -BONDS [('C', 'N', 1.0, 1.463), ('C', 'C', 1.0, 1.519), ('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 1.0)] -idx=22 H Number of bonds : 1 -C C : 21 , H H : 22 , 1.0 -BOND CREATED 22 22 21 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=23 H Number of bonds : 1 -C C : 13 , H H : 23 , 1.0 -BOND CREATED 23 23 13 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -CELL.CREATE_BONDS: error creating bonds for atom: -------------- Cell2mol ATOM Object ---------------- - Version = 0.1 - Type = atom - Label = C - Atomic Number = 6 - Index in Molecule = 105 - Index in Ligand = 19 - Metal Adjacency (mconnec) = 0 - Regular Adjacencies (connec) = 0 - Atom Charge = 0.0 ----------------------------------------------------- - - of ligand: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 24 - Formula = H15-C7-N2 - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H] - Origin = split_complex - Number of Groups = 2 ---------------------------------------------------- - - -CELL.CREATE_BONDS: count differs from atom.mconnec: 1, 0 -0 N -N C 1.0 -0 26 -N C 2.0 -0 67 -Fe N 0 -1 N -N C 1.0 -1 43 -N C 1.0 -1 51 -Fe N 0 -2 C -C C 1.0 -2 4 -C C 1.0 -2 56 -C C 1.0 -2 62 -C H 1.0 -2 63 -3 H -H C 1.0 -3 62 -4 C -C C 1.0 -4 2 -C H 1.0 -4 5 -C H 1.0 -4 7 -C H 1.0 -4 57 -5 H -H C 1.0 -5 4 -6 C -C C 1.0 -6 10 -C C 1.0 -6 27 -C C 1.0 -6 41 -C H 1.0 -6 76 -7 H -H C 1.0 -7 4 -8 H -H C 1.0 -8 41 -9 H -H C 1.0 -9 41 -10 C -C C 1.0 -10 6 -C H 1.0 -10 12 -C H 1.0 -10 13 -C H 1.0 -10 38 -11 H -H C 1.0 -11 20 -12 H -H C 1.0 -12 10 -13 H -H C 1.0 -13 10 -14 C -C H 1.0 -14 15 -C C 2.0 -14 43 -C C 1.0 -14 67 -15 H -H C 1.0 -15 14 -16 C -C H 1.0 -16 19 -C H 1.0 -16 22 -C C 1.0 -16 44 -C H 1.0 -16 50 -17 H -H C 1.0 -17 53 -18 H -H C 1.0 -18 53 -19 H -H C 1.0 -19 16 -20 C -C H 1.0 -20 11 -C H 1.0 -20 21 -C C 1.0 -20 75 -C H 1.0 -20 80 -21 H -H C 1.0 -21 20 -22 H -H C 1.0 -22 16 -23 H -H C 1.0 -23 77 -24 C -C C 1.0 -24 25 -C C 1.0 -24 28 -C C 1.0 -24 31 -C H 1.0 -24 52 -25 C -C C 1.0 -25 24 -C C 1.5 -25 47 -C C 1.5 -25 51 -26 C -C N 1.0 -26 0 -C C 1.5 -26 27 -C C 1.5 -26 66 -27 C -C C 1.0 -27 6 -C C 1.5 -27 26 -C C 1.5 -27 36 -28 C -C C 1.0 -28 24 -C H 1.0 -28 29 -C H 1.0 -28 30 -C H 1.0 -28 35 -29 H -H C 1.0 -29 28 -30 H -H C 1.0 -30 28 -31 C -C C 1.0 -31 24 -C H 1.0 -31 32 -C H 1.0 -31 33 -C H 1.0 -31 34 -32 H -H C 1.0 -32 31 -33 H -H C 1.0 -33 31 -34 H -H C 1.0 -34 31 -35 H -H C 1.0 -35 28 -36 C -C C 1.5 -36 27 -C H 1.0 -36 37 -C C 1.5 -36 68 -37 H -H C 1.0 -37 36 -38 H -H C 1.0 -38 10 -39 H -H C 1.0 -39 68 -40 H -H C 1.0 -40 72 -41 C -C C 1.0 -41 6 -C H 1.0 -41 8 -C H 1.0 -41 9 -C H 1.0 -41 42 -42 H -H C 1.0 -42 41 -43 C -C N 1.0 -43 1 -C C 2.0 -43 14 -C C 1.0 -43 44 -44 C -C C 1.0 -44 16 -C C 1.0 -44 43 -C C 1.0 -44 45 -C C 1.0 -44 53 -45 C -C C 1.0 -45 44 -C H 1.0 -45 46 -C H 1.0 -45 48 -C H 1.0 -45 55 -46 H -H C 1.0 -46 45 -47 C -C C 1.5 -47 25 -C C 1.5 -47 58 -C H 1.0 -47 59 -48 H -H C 1.0 -48 45 -49 C -C C 1.5 -49 56 -C C 1.5 -49 58 -C H 1.0 -49 61 -50 H -H C 1.0 -50 16 -51 C -C N 1.0 -51 1 -C C 1.5 -51 25 -C C 1.5 -51 56 -52 H -H C 1.0 -52 24 -53 C -C H 1.0 -53 17 -C H 1.0 -53 18 -C C 1.0 -53 44 -C H 1.0 -53 54 -54 H -H C 1.0 -54 53 -55 H -H C 1.0 -55 45 -56 C -C C 1.0 -56 2 -C C 1.5 -56 49 -C C 1.5 -56 51 -57 H -H C 1.0 -57 4 -58 C -C C 1.5 -58 47 -C C 1.5 -58 49 -C H 1.0 -58 60 -59 H -H C 1.0 -59 47 -60 H -H C 1.0 -60 58 -61 H -H C 1.0 -61 49 -62 C -C C 1.0 -62 2 -C H 1.0 -62 3 -C H 1.0 -62 64 -C H 1.0 -62 65 -63 H -H C 1.0 -63 2 -64 H -H C 1.0 -64 62 -65 H -H C 1.0 -65 62 -66 C -C C 1.5 -66 26 -C C 1.5 -66 72 -C C 1.0 -66 74 -67 C -C N 2.0 -67 0 -C C 1.0 -67 14 -C C 1.0 -67 75 -68 C -C C 1.5 -68 36 -C H 1.0 -68 39 -C C 1.5 -68 72 -69 H -H C 1.0 -69 70 -70 C -C H 1.0 -70 69 -C H 1.0 -70 71 -C H 1.0 -70 73 -C C 1.0 -70 74 -71 H -H C 1.0 -71 70 -72 C -C H 1.0 -72 40 -C C 1.5 -72 66 -C C 1.5 -72 68 -73 H -H C 1.0 -73 70 -74 C -C C 1.0 -74 66 -C C 1.0 -74 70 -C C 1.0 -74 86 -C H 1.0 -74 89 -75 C -C C 1.0 -75 20 -C C 1.0 -75 67 -C C 1.0 -75 77 -C C 1.0 -75 81 -76 H -H C 1.0 -76 6 -77 C -C H 1.0 -77 23 -C C 1.0 -77 75 -C H 1.0 -77 78 -C H 1.0 -77 79 -78 H -H C 1.0 -78 77 -79 H -H C 1.0 -79 77 -80 H -H C 1.0 -80 20 -81 C -C C 1.0 -81 75 -C H 1.0 -81 82 -C H 1.0 -81 83 -C H 1.0 -81 84 -82 H -H C 1.0 -82 81 -83 H -H C 1.0 -83 81 -84 H -H C 1.0 -84 81 -85 H -H C 1.0 -85 86 -86 C -C C 1.0 -86 74 -C H 1.0 -86 85 -C H 1.0 -86 87 -C H 1.0 -86 88 -87 H -H C 1.0 -87 86 -88 H -H C 1.0 -88 86 -89 H -H C 1.0 -89 74 - -0 N -N C 2.0 -0 19 -N C 1.0 -0 21 -Fe N 0 -1 N -N C 1.0 -1 2 -N C 1.0 -1 19 -Fe N 0 -2 C -C N 1.0 -2 1 -C H 1.0 -2 3 -C C 1.0 -2 5 -C C 1.0 -2 8 -3 H -H C 1.0 -3 2 -4 H -H C 1.0 -4 5 -5 C -C C 1.0 -5 2 -C H 1.0 -5 4 -C H 1.0 -5 6 -C H 1.0 -5 10 -6 H -H C 1.0 -6 5 -7 H -H C 1.0 -7 16 -8 C -C C 1.0 -8 2 -C H 1.0 -8 9 -C H 1.0 -8 11 -C H 1.0 -8 12 -9 H -H C 1.0 -9 8 -10 H -H C 1.0 -10 5 -11 H -H C 1.0 -11 8 -12 H -H C 1.0 -12 8 -13 C -C H 1.0 -13 14 -C H 1.0 -13 15 -C C 1.0 -13 21 -C H 1.0 -13 23 -14 H -H C 1.0 -14 13 -15 H -H C 1.0 -15 13 -16 C -C H 1.0 -16 7 -C H 1.0 -16 17 -C H 1.0 -16 18 -C C 1.0 -16 21 -17 H -H C 1.0 -17 16 -18 H -H C 1.0 -18 16 -19 C -C N 2.0 -19 0 -C N 1.0 -19 1 -C H 1.0 -19 20 -Fe C 0 -20 H -H C 1.0 -20 19 -21 C -C N 1.0 -21 0 -C C 1.0 -21 13 -C C 1.0 -21 16 -C H 1.0 -21 22 -22 H -H C 1.0 -22 21 -23 H -H C 1.0 -23 13 - -CELL.CREATE_BONDS: Creating Bonds for molecule H68-C42-N4-Fe - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 24 24 -idx=0 N Number of bonds : 2 -N N : 0 , C C : 2 , 2.0 -BOND CREATED 0 0 2 2.0 N C -N N : 0 , C C : 4 , 1.0 -BOND CREATED 0 0 4 1.0 N C -BONDS [('N', 'C', 2.0, 1.318), ('N', 'C', 1.0, 1.463)] -idx=1 N Number of bonds : 2 -N N : 1 , C C : 2 , 1.0 -BOND CREATED 1 1 2 1.0 N C -N N : 1 , C C : 14 , 1.0 -BOND CREATED 1 1 14 1.0 N C -BONDS [('N', 'C', 1.0, 1.323), ('N', 'C', 1.0, 1.464)] -idx=2 C Number of bonds : 3 -N N : 0 , C C : 2 , 2.0 -BOND CREATED 2 2 0 2.0 C N -N N : 1 , C C : 2 , 1.0 -BOND CREATED 2 2 1 1.0 C N -C C : 2 , H H : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C H -BONDS [('C', 'N', 2.0, 1.318), ('C', 'N', 1.0, 1.323), ('C', 'H', 1.0, 0.95)] -idx=3 H Number of bonds : 1 -C C : 2 , H H : 3 , 1.0 -BOND CREATED 3 3 2 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=4 C Number of bonds : 4 -N N : 0 , C C : 4 , 1.0 -BOND CREATED 4 4 0 1.0 C N -C C : 4 , H H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C C : 4 , C C : 6 , 1.0 -BOND CREATED 4 4 6 1.0 C C -C C : 4 , C C : 10 , 1.0 -BOND CREATED 4 4 10 1.0 C C -BONDS [('C', 'N', 1.0, 1.463), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.519), ('C', 'C', 1.0, 1.533)] -idx=5 H Number of bonds : 1 -C C : 4 , H H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=6 C Number of bonds : 4 -C C : 4 , C C : 6 , 1.0 -BOND CREATED 6 6 4 1.0 C C -C C : 6 , H H : 7 , 1.0 -BOND CREATED 6 6 7 1.0 C H -C C : 6 , H H : 8 , 1.0 -BOND CREATED 6 6 8 1.0 C H -C C : 6 , H H : 9 , 1.0 -BOND CREATED 6 6 9 1.0 C H -BONDS [('C', 'C', 1.0, 1.519), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=7 H Number of bonds : 1 -C C : 6 , H H : 7 , 1.0 -BOND CREATED 7 7 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=8 H Number of bonds : 1 -C C : 6 , H H : 8 , 1.0 -BOND CREATED 8 8 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=9 H Number of bonds : 1 -C C : 6 , H H : 9 , 1.0 -BOND CREATED 9 9 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=10 C Number of bonds : 4 -C C : 4 , C C : 10 , 1.0 -BOND CREATED 10 10 4 1.0 C C -C C : 10 , H H : 11 , 1.0 -BOND CREATED 10 10 11 1.0 C H -C C : 10 , H H : 12 , 1.0 -BOND CREATED 10 10 12 1.0 C H -C C : 10 , H H : 13 , 1.0 -BOND CREATED 10 10 13 1.0 C H -BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979)] -idx=11 H Number of bonds : 1 -C C : 10 , H H : 11 , 1.0 -BOND CREATED 11 11 10 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=12 H Number of bonds : 1 -C C : 10 , H H : 12 , 1.0 -BOND CREATED 12 12 10 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=13 H Number of bonds : 1 -C C : 10 , H H : 13 , 1.0 -BOND CREATED 13 13 10 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=14 C Number of bonds : 4 -N N : 1 , C C : 14 , 1.0 -BOND CREATED 14 14 1 1.0 C N -C C : 14 , H H : 15 , 1.0 -BOND CREATED 14 14 15 1.0 C H -C C : 14 , C C : 16 , 1.0 -BOND CREATED 14 14 16 1.0 C C -C C : 14 , C C : 20 , 1.0 -BOND CREATED 14 14 20 1.0 C C -BONDS [('C', 'N', 1.0, 1.464), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.523), ('C', 'C', 1.0, 1.526)] -idx=15 H Number of bonds : 1 -C C : 14 , H H : 15 , 1.0 -BOND CREATED 15 15 14 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=16 C Number of bonds : 4 -C C : 14 , C C : 16 , 1.0 -BOND CREATED 16 16 14 1.0 C C -C C : 16 , H H : 17 , 1.0 -BOND CREATED 16 16 17 1.0 C H -C C : 16 , H H : 18 , 1.0 -BOND CREATED 16 16 18 1.0 C H -C C : 16 , H H : 19 , 1.0 -BOND CREATED 16 16 19 1.0 C H -BONDS [('C', 'C', 1.0, 1.523), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=17 H Number of bonds : 1 -C C : 16 , H H : 17 , 1.0 -BOND CREATED 17 17 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=18 H Number of bonds : 1 -C C : 16 , H H : 18 , 1.0 -BOND CREATED 18 18 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=19 H Number of bonds : 1 -C C : 16 , H H : 19 , 1.0 -BOND CREATED 19 19 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=20 C Number of bonds : 4 -C C : 14 , C C : 20 , 1.0 -BOND CREATED 20 20 14 1.0 C C -C C : 20 , H H : 21 , 1.0 -BOND CREATED 20 20 21 1.0 C H -C C : 20 , H H : 22 , 1.0 -BOND CREATED 20 20 22 1.0 C H -C C : 20 , H H : 23 , 1.0 -BOND CREATED 20 20 23 1.0 C H -BONDS [('C', 'C', 1.0, 1.526), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=21 H Number of bonds : 1 -C C : 20 , H H : 21 , 1.0 -BOND CREATED 21 21 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=22 H Number of bonds : 1 -C C : 20 , H H : 22 , 1.0 -BOND CREATED 22 22 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=23 H Number of bonds : 1 -C C : 20 , H H : 23 , 1.0 -BOND CREATED 23 23 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 90 90 -idx=0 N Number of bonds : 2 -N N : 0 , C C : 3 , 2.0 -BOND CREATED 0 0 3 2.0 N C -N N : 0 , C C : 32 , 1.0 -BOND CREATED 0 0 32 1.0 N C -BONDS [('N', 'C', 2.0, 1.315), ('N', 'C', 1.0, 1.443)] -idx=1 N Number of bonds : 2 -N N : 1 , C C : 6 , 1.0 -BOND CREATED 1 1 6 1.0 N C -N N : 1 , C C : 61 , 1.0 -BOND CREATED 1 1 61 1.0 N C -BONDS [('N', 'C', 1.0, 1.372), ('N', 'C', 1.0, 1.433)] -idx=2 C Number of bonds : 4 -C C : 2 , C C : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C C -C C : 2 , C C : 8 , 1.0 -BOND CREATED 2 2 8 1.0 C C -C C : 2 , C C : 12 , 1.0 -BOND CREATED 2 2 12 1.0 C C -C C : 2 , C C : 16 , 1.0 -BOND CREATED 2 2 16 1.0 C C -BONDS [('C', 'C', 1.0, 1.559), ('C', 'C', 1.0, 1.546), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.54)] -idx=3 C Number of bonds : 3 -N N : 0 , C C : 3 , 2.0 -BOND CREATED 3 3 0 2.0 C N -C C : 2 , C C : 3 , 1.0 -BOND CREATED 3 3 2 1.0 C C -C C : 3 , C C : 4 , 1.0 -BOND CREATED 3 3 4 1.0 C C -BONDS [('C', 'N', 2.0, 1.315), ('C', 'C', 1.0, 1.559), ('C', 'C', 1.0, 1.443)] -idx=4 C Number of bonds : 3 -C C : 3 , C C : 4 , 1.0 -BOND CREATED 4 4 3 1.0 C C -C C : 4 , H H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C C : 4 , C C : 6 , 2.0 -BOND CREATED 4 4 6 2.0 C C -BONDS [('C', 'C', 1.0, 1.443), ('C', 'H', 1.0, 0.95), ('C', 'C', 2.0, 1.389)] -idx=5 H Number of bonds : 1 -C C : 4 , H H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=6 C Number of bonds : 3 -N N : 1 , C C : 6 , 1.0 -BOND CREATED 6 6 1 1.0 C N -C C : 4 , C C : 6 , 2.0 -BOND CREATED 6 6 4 2.0 C C -C C : 6 , C C : 7 , 1.0 -BOND CREATED 6 6 7 1.0 C C -BONDS [('C', 'N', 1.0, 1.372), ('C', 'C', 2.0, 1.389), ('C', 'C', 1.0, 1.564)] -idx=7 C Number of bonds : 4 -C C : 6 , C C : 7 , 1.0 -BOND CREATED 7 7 6 1.0 C C -C C : 7 , C C : 20 , 1.0 -BOND CREATED 7 7 20 1.0 C C -C C : 7 , C C : 24 , 1.0 -BOND CREATED 7 7 24 1.0 C C -C C : 7 , C C : 28 , 1.0 -BOND CREATED 7 7 28 1.0 C C -BONDS [('C', 'C', 1.0, 1.564), ('C', 'C', 1.0, 1.538), ('C', 'C', 1.0, 1.537), ('C', 'C', 1.0, 1.544)] -idx=8 C Number of bonds : 4 -C C : 2 , C C : 8 , 1.0 -BOND CREATED 8 8 2 1.0 C C -C C : 8 , H H : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C H -C C : 8 , H H : 10 , 1.0 -BOND CREATED 8 8 10 1.0 C H -C C : 8 , H H : 11 , 1.0 -BOND CREATED 8 8 11 1.0 C H -BONDS [('C', 'C', 1.0, 1.546), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=9 H Number of bonds : 1 -C C : 8 , H H : 9 , 1.0 -BOND CREATED 9 9 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=10 H Number of bonds : 1 -C C : 8 , H H : 10 , 1.0 -BOND CREATED 10 10 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=11 H Number of bonds : 1 -C C : 8 , H H : 11 , 1.0 -BOND CREATED 11 11 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=12 C Number of bonds : 4 -C C : 2 , C C : 12 , 1.0 -BOND CREATED 12 12 2 1.0 C C -C C : 12 , H H : 13 , 1.0 -BOND CREATED 12 12 13 1.0 C H -C C : 12 , H H : 14 , 1.0 -BOND CREATED 12 12 14 1.0 C H -C C : 12 , H H : 15 , 1.0 -BOND CREATED 12 12 15 1.0 C H -BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=13 H Number of bonds : 1 -C C : 12 , H H : 13 , 1.0 -BOND CREATED 13 13 12 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=14 H Number of bonds : 1 -C C : 12 , H H : 14 , 1.0 -BOND CREATED 14 14 12 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=15 H Number of bonds : 1 -C C : 12 , H H : 15 , 1.0 -BOND CREATED 15 15 12 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=16 C Number of bonds : 4 -C C : 2 , C C : 16 , 1.0 -BOND CREATED 16 16 2 1.0 C C -C C : 16 , H H : 17 , 1.0 -BOND CREATED 16 16 17 1.0 C H -C C : 16 , H H : 18 , 1.0 -BOND CREATED 16 16 18 1.0 C H -C C : 16 , H H : 19 , 1.0 -BOND CREATED 16 16 19 1.0 C H -BONDS [('C', 'C', 1.0, 1.54), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.981)] -idx=17 H Number of bonds : 1 -C C : 16 , H H : 17 , 1.0 -BOND CREATED 17 17 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=18 H Number of bonds : 1 -C C : 16 , H H : 18 , 1.0 -BOND CREATED 18 18 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=19 H Number of bonds : 1 -C C : 16 , H H : 19 , 1.0 -BOND CREATED 19 19 16 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=20 C Number of bonds : 4 -C C : 7 , C C : 20 , 1.0 -BOND CREATED 20 20 7 1.0 C C -C C : 20 , H H : 21 , 1.0 -BOND CREATED 20 20 21 1.0 C H -C C : 20 , H H : 22 , 1.0 -BOND CREATED 20 20 22 1.0 C H -C C : 20 , H H : 23 , 1.0 -BOND CREATED 20 20 23 1.0 C H -BONDS [('C', 'C', 1.0, 1.538), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98)] -idx=21 H Number of bonds : 1 -C C : 20 , H H : 21 , 1.0 -BOND CREATED 21 21 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=22 H Number of bonds : 1 -C C : 20 , H H : 22 , 1.0 -BOND CREATED 22 22 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=23 H Number of bonds : 1 -C C : 20 , H H : 23 , 1.0 -BOND CREATED 23 23 20 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=24 C Number of bonds : 4 -C C : 7 , C C : 24 , 1.0 -BOND CREATED 24 24 7 1.0 C C -C C : 24 , H H : 25 , 1.0 -BOND CREATED 24 24 25 1.0 C H -C C : 24 , H H : 26 , 1.0 -BOND CREATED 24 24 26 1.0 C H -C C : 24 , H H : 27 , 1.0 -BOND CREATED 24 24 27 1.0 C H -BONDS [('C', 'C', 1.0, 1.537), ('C', 'H', 1.0, 0.981), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98)] -idx=25 H Number of bonds : 1 -C C : 24 , H H : 25 , 1.0 -BOND CREATED 25 25 24 1.0 H C -BONDS [('H', 'C', 1.0, 0.981)] -idx=26 H Number of bonds : 1 -C C : 24 , H H : 26 , 1.0 -BOND CREATED 26 26 24 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=27 H Number of bonds : 1 -C C : 24 , H H : 27 , 1.0 -BOND CREATED 27 27 24 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=28 C Number of bonds : 4 -C C : 7 , C C : 28 , 1.0 -BOND CREATED 28 28 7 1.0 C C -C C : 28 , H H : 29 , 1.0 -BOND CREATED 28 28 29 1.0 C H -C C : 28 , H H : 30 , 1.0 -BOND CREATED 28 28 30 1.0 C H -C C : 28 , H H : 31 , 1.0 -BOND CREATED 28 28 31 1.0 C H -BONDS [('C', 'C', 1.0, 1.544), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=29 H Number of bonds : 1 -C C : 28 , H H : 29 , 1.0 -BOND CREATED 29 29 28 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=30 H Number of bonds : 1 -C C : 28 , H H : 30 , 1.0 -BOND CREATED 30 30 28 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=31 H Number of bonds : 1 -C C : 28 , H H : 31 , 1.0 -BOND CREATED 31 31 28 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=32 C Number of bonds : 3 -N N : 0 , C C : 32 , 1.0 -BOND CREATED 32 32 0 1.0 C N -C C : 32 , C C : 33 , 1.5 -BOND CREATED 32 32 33 1.5 C C -C C : 32 , C C : 40 , 1.5 -BOND CREATED 32 32 40 1.5 C C -BONDS [('C', 'N', 1.0, 1.443), ('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.41)] -idx=33 C Number of bonds : 3 -C C : 32 , C C : 33 , 1.5 -BOND CREATED 33 33 32 1.5 C C -C C : 33 , C C : 34 , 1.5 -BOND CREATED 33 33 34 1.5 C C -C C : 33 , C C : 41 , 1.0 -BOND CREATED 33 33 41 1.0 C C -BONDS [('C', 'C', 1.5, 1.409), ('C', 'C', 1.5, 1.398), ('C', 'C', 1.0, 1.517)] -idx=34 C Number of bonds : 3 -C C : 33 , C C : 34 , 1.5 -BOND CREATED 34 34 33 1.5 C C -C C : 34 , H H : 35 , 1.0 -BOND CREATED 34 34 35 1.0 C H -C C : 34 , C C : 36 , 1.5 -BOND CREATED 34 34 36 1.5 C C -BONDS [('C', 'C', 1.5, 1.398), ('C', 'H', 1.0, 0.951), ('C', 'C', 1.5, 1.385)] -idx=35 H Number of bonds : 1 -C C : 34 , H H : 35 , 1.0 -BOND CREATED 35 35 34 1.0 H C -BONDS [('H', 'C', 1.0, 0.951)] -idx=36 C Number of bonds : 3 -C C : 34 , C C : 36 , 1.5 -BOND CREATED 36 36 34 1.5 C C -C C : 36 , H H : 37 , 1.0 -BOND CREATED 36 36 37 1.0 C H -C C : 36 , C C : 38 , 1.5 -BOND CREATED 36 36 38 1.5 C C -BONDS [('C', 'C', 1.5, 1.385), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.386)] -idx=37 H Number of bonds : 1 -C C : 36 , H H : 37 , 1.0 -BOND CREATED 37 37 36 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=38 C Number of bonds : 3 -C C : 36 , C C : 38 , 1.5 -BOND CREATED 38 38 36 1.5 C C -C C : 38 , H H : 39 , 1.0 -BOND CREATED 38 38 39 1.0 C H -C C : 38 , C C : 40 , 1.5 -BOND CREATED 38 38 40 1.5 C C -BONDS [('C', 'C', 1.5, 1.386), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.397)] -idx=39 H Number of bonds : 1 -C C : 38 , H H : 39 , 1.0 -BOND CREATED 39 39 38 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=40 C Number of bonds : 3 -C C : 32 , C C : 40 , 1.5 -BOND CREATED 40 40 32 1.5 C C -C C : 38 , C C : 40 , 1.5 -BOND CREATED 40 40 38 1.5 C C -C C : 40 , C C : 51 , 1.0 -BOND CREATED 40 40 51 1.0 C C -BONDS [('C', 'C', 1.5, 1.41), ('C', 'C', 1.5, 1.397), ('C', 'C', 1.0, 1.523)] -idx=41 C Number of bonds : 4 -C C : 33 , C C : 41 , 1.0 -BOND CREATED 41 41 33 1.0 C C -C C : 41 , H H : 42 , 1.0 -BOND CREATED 41 41 42 1.0 C H -C C : 41 , C C : 43 , 1.0 -BOND CREATED 41 41 43 1.0 C C -C C : 41 , C C : 47 , 1.0 -BOND CREATED 41 41 47 1.0 C C -BONDS [('C', 'C', 1.0, 1.517), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.533)] -idx=42 H Number of bonds : 1 -C C : 41 , H H : 42 , 1.0 -BOND CREATED 42 42 41 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=43 C Number of bonds : 4 -C C : 41 , C C : 43 , 1.0 -BOND CREATED 43 43 41 1.0 C C -C C : 43 , H H : 44 , 1.0 -BOND CREATED 43 43 44 1.0 C H -C C : 43 , H H : 45 , 1.0 -BOND CREATED 43 43 45 1.0 C H -C C : 43 , H H : 46 , 1.0 -BOND CREATED 43 43 46 1.0 C H -BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=44 H Number of bonds : 1 -C C : 43 , H H : 44 , 1.0 -BOND CREATED 44 44 43 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=45 H Number of bonds : 1 -C C : 43 , H H : 45 , 1.0 -BOND CREATED 45 45 43 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=46 H Number of bonds : 1 -C C : 43 , H H : 46 , 1.0 -BOND CREATED 46 46 43 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=47 C Number of bonds : 4 -C C : 41 , C C : 47 , 1.0 -BOND CREATED 47 47 41 1.0 C C -C C : 47 , H H : 48 , 1.0 -BOND CREATED 47 47 48 1.0 C H -C C : 47 , H H : 49 , 1.0 -BOND CREATED 47 47 49 1.0 C H -C C : 47 , H H : 50 , 1.0 -BOND CREATED 47 47 50 1.0 C H -BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979)] -idx=48 H Number of bonds : 1 -C C : 47 , H H : 48 , 1.0 -BOND CREATED 48 48 47 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=49 H Number of bonds : 1 -C C : 47 , H H : 49 , 1.0 -BOND CREATED 49 49 47 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=50 H Number of bonds : 1 -C C : 47 , H H : 50 , 1.0 -BOND CREATED 50 50 47 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=51 C Number of bonds : 4 -C C : 40 , C C : 51 , 1.0 -BOND CREATED 51 51 40 1.0 C C -C C : 51 , H H : 52 , 1.0 -BOND CREATED 51 51 52 1.0 C H -C C : 51 , C C : 53 , 1.0 -BOND CREATED 51 51 53 1.0 C C -C C : 51 , C C : 57 , 1.0 -BOND CREATED 51 51 57 1.0 C C -BONDS [('C', 'C', 1.0, 1.523), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.532)] -idx=52 H Number of bonds : 1 -C C : 51 , H H : 52 , 1.0 -BOND CREATED 52 52 51 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=53 C Number of bonds : 4 -C C : 51 , C C : 53 , 1.0 -BOND CREATED 53 53 51 1.0 C C -C C : 53 , H H : 54 , 1.0 -BOND CREATED 53 53 54 1.0 C H -C C : 53 , H H : 55 , 1.0 -BOND CREATED 53 53 55 1.0 C H -C C : 53 , H H : 56 , 1.0 -BOND CREATED 53 53 56 1.0 C H -BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=54 H Number of bonds : 1 -C C : 53 , H H : 54 , 1.0 -BOND CREATED 54 54 53 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=55 H Number of bonds : 1 -C C : 53 , H H : 55 , 1.0 -BOND CREATED 55 55 53 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=56 H Number of bonds : 1 -C C : 53 , H H : 56 , 1.0 -BOND CREATED 56 56 53 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=57 C Number of bonds : 4 -C C : 51 , C C : 57 , 1.0 -BOND CREATED 57 57 51 1.0 C C -C C : 57 , H H : 58 , 1.0 -BOND CREATED 57 57 58 1.0 C H -C C : 57 , H H : 59 , 1.0 -BOND CREATED 57 57 59 1.0 C H -C C : 57 , H H : 60 , 1.0 -BOND CREATED 57 57 60 1.0 C H -BONDS [('C', 'C', 1.0, 1.532), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.979), ('C', 'H', 1.0, 0.979)] -idx=58 H Number of bonds : 1 -C C : 57 , H H : 58 , 1.0 -BOND CREATED 58 58 57 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=59 H Number of bonds : 1 -C C : 57 , H H : 59 , 1.0 -BOND CREATED 59 59 57 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=60 H Number of bonds : 1 -C C : 57 , H H : 60 , 1.0 -BOND CREATED 60 60 57 1.0 H C -BONDS [('H', 'C', 1.0, 0.979)] -idx=61 C Number of bonds : 3 -N N : 1 , C C : 61 , 1.0 -BOND CREATED 61 61 1 1.0 C N -C C : 61 , C C : 62 , 1.5 -BOND CREATED 61 61 62 1.5 C C -C C : 61 , C C : 69 , 1.5 -BOND CREATED 61 61 69 1.5 C C -BONDS [('C', 'N', 1.0, 1.433), ('C', 'C', 1.5, 1.415), ('C', 'C', 1.5, 1.42)] -idx=62 C Number of bonds : 3 -C C : 61 , C C : 62 , 1.5 -BOND CREATED 62 62 61 1.5 C C -C C : 62 , C C : 63 , 1.5 -BOND CREATED 62 62 63 1.5 C C -C C : 62 , C C : 70 , 1.0 -BOND CREATED 62 62 70 1.0 C C -BONDS [('C', 'C', 1.5, 1.415), ('C', 'C', 1.5, 1.402), ('C', 'C', 1.0, 1.519)] -idx=63 C Number of bonds : 3 -C C : 62 , C C : 63 , 1.5 -BOND CREATED 63 63 62 1.5 C C -C C : 63 , H H : 64 , 1.0 -BOND CREATED 63 63 64 1.0 C H -C C : 63 , C C : 65 , 1.5 -BOND CREATED 63 63 65 1.5 C C -BONDS [('C', 'C', 1.5, 1.402), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.382)] -idx=64 H Number of bonds : 1 -C C : 63 , H H : 64 , 1.0 -BOND CREATED 64 64 63 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=65 C Number of bonds : 3 -C C : 63 , C C : 65 , 1.5 -BOND CREATED 65 65 63 1.5 C C -C C : 65 , H H : 66 , 1.0 -BOND CREATED 65 65 66 1.0 C H -C C : 65 , C C : 67 , 1.5 -BOND CREATED 65 65 67 1.5 C C -BONDS [('C', 'C', 1.5, 1.382), ('C', 'H', 1.0, 0.951), ('C', 'C', 1.5, 1.387)] -idx=66 H Number of bonds : 1 -C C : 65 , H H : 66 , 1.0 -BOND CREATED 66 66 65 1.0 H C -BONDS [('H', 'C', 1.0, 0.951)] -idx=67 C Number of bonds : 3 -C C : 65 , C C : 67 , 1.5 -BOND CREATED 67 67 65 1.5 C C -C C : 67 , H H : 68 , 1.0 -BOND CREATED 67 67 68 1.0 C H -C C : 67 , C C : 69 , 1.5 -BOND CREATED 67 67 69 1.5 C C -BONDS [('C', 'C', 1.5, 1.387), ('C', 'H', 1.0, 0.95), ('C', 'C', 1.5, 1.398)] -idx=68 H Number of bonds : 1 -C C : 67 , H H : 68 , 1.0 -BOND CREATED 68 68 67 1.0 H C -BONDS [('H', 'C', 1.0, 0.95)] -idx=69 C Number of bonds : 3 -C C : 61 , C C : 69 , 1.5 -BOND CREATED 69 69 61 1.5 C C -C C : 67 , C C : 69 , 1.5 -BOND CREATED 69 69 67 1.5 C C -C C : 69 , C C : 80 , 1.0 -BOND CREATED 69 69 80 1.0 C C -BONDS [('C', 'C', 1.5, 1.42), ('C', 'C', 1.5, 1.398), ('C', 'C', 1.0, 1.52)] -idx=70 C Number of bonds : 4 -C C : 62 , C C : 70 , 1.0 -BOND CREATED 70 70 62 1.0 C C -C C : 70 , H H : 71 , 1.0 -BOND CREATED 70 70 71 1.0 C H -C C : 70 , C C : 72 , 1.0 -BOND CREATED 70 70 72 1.0 C C -C C : 70 , C C : 76 , 1.0 -BOND CREATED 70 70 76 1.0 C C -BONDS [('C', 'C', 1.0, 1.519), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.535), ('C', 'C', 1.0, 1.536)] -idx=71 H Number of bonds : 1 -C C : 70 , H H : 71 , 1.0 -BOND CREATED 71 71 70 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=72 C Number of bonds : 4 -C C : 70 , C C : 72 , 1.0 -BOND CREATED 72 72 70 1.0 C C -C C : 72 , H H : 73 , 1.0 -BOND CREATED 72 72 73 1.0 C H -C C : 72 , H H : 74 , 1.0 -BOND CREATED 72 72 74 1.0 C H -C C : 72 , H H : 75 , 1.0 -BOND CREATED 72 72 75 1.0 C H -BONDS [('C', 'C', 1.0, 1.535), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=73 H Number of bonds : 1 -C C : 72 , H H : 73 , 1.0 -BOND CREATED 73 73 72 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=74 H Number of bonds : 1 -C C : 72 , H H : 74 , 1.0 -BOND CREATED 74 74 72 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=75 H Number of bonds : 1 -C C : 72 , H H : 75 , 1.0 -BOND CREATED 75 75 72 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=76 C Number of bonds : 4 -C C : 70 , C C : 76 , 1.0 -BOND CREATED 76 76 70 1.0 C C -C C : 76 , H H : 77 , 1.0 -BOND CREATED 76 76 77 1.0 C H -C C : 76 , H H : 78 , 1.0 -BOND CREATED 76 76 78 1.0 C H -C C : 76 , H H : 79 , 1.0 -BOND CREATED 76 76 79 1.0 C H -BONDS [('C', 'C', 1.0, 1.536), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=77 H Number of bonds : 1 -C C : 76 , H H : 77 , 1.0 -BOND CREATED 77 77 76 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=78 H Number of bonds : 1 -C C : 76 , H H : 78 , 1.0 -BOND CREATED 78 78 76 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=79 H Number of bonds : 1 -C C : 76 , H H : 79 , 1.0 -BOND CREATED 79 79 76 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=80 C Number of bonds : 4 -C C : 69 , C C : 80 , 1.0 -BOND CREATED 80 80 69 1.0 C C -C C : 80 , H H : 81 , 1.0 -BOND CREATED 80 80 81 1.0 C H -C C : 80 , C C : 82 , 1.0 -BOND CREATED 80 80 82 1.0 C C -C C : 80 , C C : 86 , 1.0 -BOND CREATED 80 80 86 1.0 C C -BONDS [('C', 'C', 1.0, 1.52), ('C', 'H', 1.0, 1.0), ('C', 'C', 1.0, 1.528), ('C', 'C', 1.0, 1.533)] -idx=81 H Number of bonds : 1 -C C : 80 , H H : 81 , 1.0 -BOND CREATED 81 81 80 1.0 H C -BONDS [('H', 'C', 1.0, 1.0)] -idx=82 C Number of bonds : 4 -C C : 80 , C C : 82 , 1.0 -BOND CREATED 82 82 80 1.0 C C -C C : 82 , H H : 83 , 1.0 -BOND CREATED 82 82 83 1.0 C H -C C : 82 , H H : 84 , 1.0 -BOND CREATED 82 82 84 1.0 C H -C C : 82 , H H : 85 , 1.0 -BOND CREATED 82 82 85 1.0 C H -BONDS [('C', 'C', 1.0, 1.528), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=83 H Number of bonds : 1 -C C : 82 , H H : 83 , 1.0 -BOND CREATED 83 83 82 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=84 H Number of bonds : 1 -C C : 82 , H H : 84 , 1.0 -BOND CREATED 84 84 82 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=85 H Number of bonds : 1 -C C : 82 , H H : 85 , 1.0 -BOND CREATED 85 85 82 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=86 C Number of bonds : 4 -C C : 80 , C C : 86 , 1.0 -BOND CREATED 86 86 80 1.0 C C -C C : 86 , H H : 87 , 1.0 -BOND CREATED 86 86 87 1.0 C H -C C : 86 , H H : 88 , 1.0 -BOND CREATED 86 86 88 1.0 C H -C C : 86 , H H : 89 , 1.0 -BOND CREATED 86 86 89 1.0 C H -BONDS [('C', 'C', 1.0, 1.533), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98), ('C', 'H', 1.0, 0.98)] -idx=87 H Number of bonds : 1 -C C : 86 , H H : 87 , 1.0 -BOND CREATED 87 87 86 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=88 H Number of bonds : 1 -C C : 86 , H H : 88 , 1.0 -BOND CREATED 88 88 86 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -idx=89 H Number of bonds : 1 -C C : 86 , H H : 89 , 1.0 -BOND CREATED 89 89 86 1.0 H C -BONDS [('H', 'C', 1.0, 0.98)] -CELL.CREATE_BONDS: error creating bonds for atom: -------------- Cell2mol ATOM Object ---------------- - Version = 0.1 - Type = atom - Label = C - Atomic Number = 6 - Index in Molecule = 3 - Index in Ligand = 2 - Metal Adjacency (mconnec) = 0 - Regular Adjacencies (connec) = 0 - Atom Charge = 0.0 ----------------------------------------------------- - - of ligand: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 24 - Formula = H15-C7-N2 - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [H]C(=NC([H])(C([H])([H])[H])C([H])([H])[H])[N-]C([H])(C([H])([H])[H])C([H])([H])[H] - Origin = split_complex - Number of Groups = 2 ---------------------------------------------------- - - -CELL.CREATE_BONDS: count differs from atom.mconnec: 1, 0 -0 N -N C 2.0 -0 2 -N C 1.0 -0 4 -Fe N 0 -1 N -N C 1.0 -1 2 -N C 1.0 -1 14 -Fe N 0 -2 C -C N 2.0 -2 0 -C N 1.0 -2 1 -C H 1.0 -2 3 -Fe C 0 -3 H -H C 1.0 -3 2 -4 C -C N 1.0 -4 0 -C H 1.0 -4 5 -C C 1.0 -4 6 -C C 1.0 -4 10 -5 H -H C 1.0 -5 4 -6 C -C C 1.0 -6 4 -C H 1.0 -6 7 -C H 1.0 -6 8 -C H 1.0 -6 9 -7 H -H C 1.0 -7 6 -8 H -H C 1.0 -8 6 -9 H -H C 1.0 -9 6 -10 C -C C 1.0 -10 4 -C H 1.0 -10 11 -C H 1.0 -10 12 -C H 1.0 -10 13 -11 H -H C 1.0 -11 10 -12 H -H C 1.0 -12 10 -13 H -H C 1.0 -13 10 -14 C -C N 1.0 -14 1 -C H 1.0 -14 15 -C C 1.0 -14 16 -C C 1.0 -14 20 -15 H -H C 1.0 -15 14 -16 C -C C 1.0 -16 14 -C H 1.0 -16 17 -C H 1.0 -16 18 -C H 1.0 -16 19 -17 H -H C 1.0 -17 16 -18 H -H C 1.0 -18 16 -19 H -H C 1.0 -19 16 -20 C -C C 1.0 -20 14 -C H 1.0 -20 21 -C H 1.0 -20 22 -C H 1.0 -20 23 -21 H -H C 1.0 -21 20 -22 H -H C 1.0 -22 20 -23 H -H C 1.0 -23 20 - -0 N -N C 2.0 -0 3 -N C 1.0 -0 32 -Fe N 0 -1 N -N C 1.0 -1 6 -N C 1.0 -1 61 -Fe N 0 -2 C -C C 1.0 -2 3 -C C 1.0 -2 8 -C C 1.0 -2 12 -C C 1.0 -2 16 -3 C -C N 2.0 -3 0 -C C 1.0 -3 2 -C C 1.0 -3 4 -4 C -C C 1.0 -4 3 -C H 1.0 -4 5 -C C 2.0 -4 6 -5 H -H C 1.0 -5 4 -6 C -C N 1.0 -6 1 -C C 2.0 -6 4 -C C 1.0 -6 7 -7 C -C C 1.0 -7 6 -C C 1.0 -7 20 -C C 1.0 -7 24 -C C 1.0 -7 28 -8 C -C C 1.0 -8 2 -C H 1.0 -8 9 -C H 1.0 -8 10 -C H 1.0 -8 11 -9 H -H C 1.0 -9 8 -10 H -H C 1.0 -10 8 -11 H -H C 1.0 -11 8 -12 C -C C 1.0 -12 2 -C H 1.0 -12 13 -C H 1.0 -12 14 -C H 1.0 -12 15 -13 H -H C 1.0 -13 12 -14 H -H C 1.0 -14 12 -15 H -H C 1.0 -15 12 -16 C -C C 1.0 -16 2 -C H 1.0 -16 17 -C H 1.0 -16 18 -C H 1.0 -16 19 -17 H -H C 1.0 -17 16 -18 H -H C 1.0 -18 16 -19 H -H C 1.0 -19 16 -20 C -C C 1.0 -20 7 -C H 1.0 -20 21 -C H 1.0 -20 22 -C H 1.0 -20 23 -21 H -H C 1.0 -21 20 -22 H -H C 1.0 -22 20 -23 H -H C 1.0 -23 20 -24 C -C C 1.0 -24 7 -C H 1.0 -24 25 -C H 1.0 -24 26 -C H 1.0 -24 27 -25 H -H C 1.0 -25 24 -26 H -H C 1.0 -26 24 -27 H -H C 1.0 -27 24 -28 C -C C 1.0 -28 7 -C H 1.0 -28 29 -C H 1.0 -28 30 -C H 1.0 -28 31 -29 H -H C 1.0 -29 28 -30 H -H C 1.0 -30 28 -31 H -H C 1.0 -31 28 -32 C -C N 1.0 -32 0 -C C 1.5 -32 33 -C C 1.5 -32 40 -33 C -C C 1.5 -33 32 -C C 1.5 -33 34 -C C 1.0 -33 41 -34 C -C C 1.5 -34 33 -C H 1.0 -34 35 -C C 1.5 -34 36 -35 H -H C 1.0 -35 34 -36 C -C C 1.5 -36 34 -C H 1.0 -36 37 -C C 1.5 -36 38 -37 H -H C 1.0 -37 36 -38 C -C C 1.5 -38 36 -C H 1.0 -38 39 -C C 1.5 -38 40 -39 H -H C 1.0 -39 38 -40 C -C C 1.5 -40 32 -C C 1.5 -40 38 -C C 1.0 -40 51 -41 C -C C 1.0 -41 33 -C H 1.0 -41 42 -C C 1.0 -41 43 -C C 1.0 -41 47 -42 H -H C 1.0 -42 41 -43 C -C C 1.0 -43 41 -C H 1.0 -43 44 -C H 1.0 -43 45 -C H 1.0 -43 46 -44 H -H C 1.0 -44 43 -45 H -H C 1.0 -45 43 -46 H -H C 1.0 -46 43 -47 C -C C 1.0 -47 41 -C H 1.0 -47 48 -C H 1.0 -47 49 -C H 1.0 -47 50 -48 H -H C 1.0 -48 47 -49 H -H C 1.0 -49 47 -50 H -H C 1.0 -50 47 -51 C -C C 1.0 -51 40 -C H 1.0 -51 52 -C C 1.0 -51 53 -C C 1.0 -51 57 -52 H -H C 1.0 -52 51 -53 C -C C 1.0 -53 51 -C H 1.0 -53 54 -C H 1.0 -53 55 -C H 1.0 -53 56 -54 H -H C 1.0 -54 53 -55 H -H C 1.0 -55 53 -56 H -H C 1.0 -56 53 -57 C -C C 1.0 -57 51 -C H 1.0 -57 58 -C H 1.0 -57 59 -C H 1.0 -57 60 -58 H -H C 1.0 -58 57 -59 H -H C 1.0 -59 57 -60 H -H C 1.0 -60 57 -61 C -C N 1.0 -61 1 -C C 1.5 -61 62 -C C 1.5 -61 69 -62 C -C C 1.5 -62 61 -C C 1.5 -62 63 -C C 1.0 -62 70 -63 C -C C 1.5 -63 62 -C H 1.0 -63 64 -C C 1.5 -63 65 -64 H -H C 1.0 -64 63 -65 C -C C 1.5 -65 63 -C H 1.0 -65 66 -C C 1.5 -65 67 -66 H -H C 1.0 -66 65 -67 C -C C 1.5 -67 65 -C H 1.0 -67 68 -C C 1.5 -67 69 -68 H -H C 1.0 -68 67 -69 C -C C 1.5 -69 61 -C C 1.5 -69 67 -C C 1.0 -69 80 -70 C -C C 1.0 -70 62 -C H 1.0 -70 71 -C C 1.0 -70 72 -C C 1.0 -70 76 -71 H -H C 1.0 -71 70 -72 C -C C 1.0 -72 70 -C H 1.0 -72 73 -C H 1.0 -72 74 -C H 1.0 -72 75 -73 H -H C 1.0 -73 72 -74 H -H C 1.0 -74 72 -75 H -H C 1.0 -75 72 -76 C -C C 1.0 -76 70 -C H 1.0 -76 77 -C H 1.0 -76 78 -C H 1.0 -76 79 -77 H -H C 1.0 -77 76 -78 H -H C 1.0 -78 76 -79 H -H C 1.0 -79 76 -80 C -C C 1.0 -80 69 -C H 1.0 -80 81 -C C 1.0 -80 82 -C C 1.0 -80 86 -81 H -H C 1.0 -81 80 -82 C -C C 1.0 -82 80 -C H 1.0 -82 83 -C H 1.0 -82 84 -C H 1.0 -82 85 -83 H -H C 1.0 -83 82 -84 H -H C 1.0 -84 82 -85 H -H C 1.0 -85 82 -86 C -C C 1.0 -86 80 -C H 1.0 -86 87 -C H 1.0 -86 88 -C H 1.0 -86 89 -87 H -H C 1.0 -87 86 -88 H -H C 1.0 -88 86 -89 H -H C 1.0 -89 86 - - -Total execution time for Charge Assignment: 0.61 seconds -Charge Assignment successfully finished. - -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_group - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_group - Number of Metals = 1 ---------------------------------------------------- -] -self.coord_nr=4 -N [7.3750941, 3.7437214, 2.9665054] -N [7.4024166, 0.9753291, 4.244273] -N [4.4096719, 2.5634201, 5.1076655] -N [4.2551314, 2.2082128, 2.897961] -symbols=['Fe', 'N', 'N', 'N', 'N'] -positions=[[6.100698, 2.5465513, 3.9183098], [7.3750941, 3.7437214, 2.9665054], [7.4024166, 0.9753291, 4.244273], [4.4096719, 2.5634201, 5.1076655], [4.2551314, 2.2082128, 2.897961]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -Fe [6.100698, 2.5465513, 3.9183098] -N [7.3750941, 3.7437214, 2.9665054] -N [7.4024166, 0.9753291, 4.244273] -N [4.4096719, 2.5634201, 5.1076655] -N [4.2551314, 2.2082128, 2.897961] - -The number of coordinating points (including the mid point of haptic ligands) : 4 -{'Tetrahedral': 8.276, 'Square planar': 19.187, 'Seesaw': 6.91} -The most likely geometry : 'Seesaw' with deviation value 6.91 -The type of hapticity : [] - -self.coord_geometry='Seesaw' self.geom_deviation=6.91 -[1.281, 1.356, 1.357, 1.426] -1.355 -self.rel_metal_radius=1.027 -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_group - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_group - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = N - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -self.coord_nr=4 -N [0.1212497, 6.4153917, 9.696733] -N [0.2757902, 6.7705989, 11.9064375] -N [-2.8441724, 5.2350904, 11.8378931] -N [-2.871495, 8.0034826, 10.5601255] -symbols=['Fe', 'N', 'N', 'N', 'N'] -positions=[[-1.5697763, 6.4322604, 10.8860888], [0.1212497, 6.4153917, 9.696733], [0.2757902, 6.7705989, 11.9064375], [-2.8441724, 5.2350904, 11.8378931], [-2.871495, 8.0034826, 10.5601255]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -Fe [-1.5697763, 6.4322604, 10.8860888] -N [0.1212497, 6.4153917, 9.696733] -N [0.2757902, 6.7705989, 11.9064375] -N [-2.8441724, 5.2350904, 11.8378931] -N [-2.871495, 8.0034826, 10.5601255] - -The number of coordinating points (including the mid point of haptic ligands) : 4 -{'Tetrahedral': 8.276, 'Square planar': 19.187, 'Seesaw': 6.91} -The most likely geometry : 'Seesaw' with deviation value 6.91 -The type of hapticity : [] - -self.coord_geometry='Seesaw' self.geom_deviation=6.91 -[1.357, 1.426, 1.281, 1.356] -1.355 -self.rel_metal_radius=1.027 - -Total execution time for Spin Assignment: 0.46 seconds -SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/AFUGIS/Cell_AFUGIS.cell diff --git a/cell2mol/test/AFUGIS/cif2cell.err b/cell2mol/test/AFUGIS/cif2cell.err deleted file mode 100644 index e69de29bb..000000000 diff --git a/cell2mol/test/BACZUB/Cell_BACZUB.cell b/cell2mol/test/BACZUB/Cell_BACZUB.cell index fb1c1572e6efadc01ea95fcf81d52f247200ee75..ccb388ce053a46cf450932a4df8e430d20802f72 100644 GIT binary patch delta 480 zcmexyEN#uPw1yVO7N!>F7M2#)7Pc1l7LFFq7OocV7M>Q~7QPn#7J(MQDMD))b+)b* za_40{HT}apj!42+CyV49hQkxV{JU;A7>q3v_|gzuhWJhQ#}rtn>E z#sd)B`d5l`O)q~ctm(#}0JM^Fn|?eMZvXLA1c*hq|9C3)dNbqN?N4Tk`@#L^zFgeM z4`LbBymx!K`1ae&CBly~>TEa8m3)HgJ+n$lbq{z5Y5~3ZpP89dyJ11OeS4+kK}`S_ Cl~VQq delta 546 zcmZ2;EbYg!w1yVO7N!>F7M2#)7Pc1l7LFFq7OocV7M>Q~7QPn#7J(MQDMD))9k#9& za_42dH{EfixX5%)J|V+o4h;qd21Z5+Mm8{unMHz$5hlhA7h{2ovBJgJ;9~4>F%GyG zC!EFA-pMDly^~M)?kUE5+tY6f-{oe!1ag7g^yH_)nh_idKo_t`Fv2x3!Hr{vi?P7P zSm9!9a4~kc7?K0pFFh3oVi6z~-G1q**z3)V2e -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule Cl6-Hg2 CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object -------------- Version = 0.1 @@ -4238,167 +1696,117 @@ CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object -------------- Possible Charges = [2] ---------------------------------------------------- ] -0 Cl -Hg Cl 0 - -0 Cl -Hg Cl 0 - -0 Cl -Hg Cl 0 -Hg Cl 0 - -0 Cl -Hg Cl 0 - -0 Cl -Hg Cl 0 - -0 Cl -Hg Cl 0 -Cl Hg 0 - +ligand.formula='Cl' smiles='[Cl-]' + +ligand.formula='Cl' smiles='[Cl-]' + +ligand.formula='Cl' smiles='[Cl-]' + +ligand.formula='Cl' smiles='[Cl-]' + +ligand.formula='Cl' smiles='[Cl-]' + +ligand.formula='Cl' smiles='[Cl-]' + CELL.CREATE_BONDS: Creating Bonds for molecule H9-C10-Cl-Fe-Hg - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 10 11 -[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')] -[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')] -NON_BONDED_ATOMS [10] -idx=0 C Number of bonds : 4 -C : 0 , H : 1 , 1.0 -BOND CREATED 0 0 1 1.0 C H -C : 0 , C : 2 , 1.0 -BOND CREATED 0 0 2 1.0 C C -C : 0 , C : 8 , 1.0 -BOND CREATED 0 0 8 1.0 C C -C : 0 , H : 10 , 1.0 -NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. -BONDS [('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.379), ('C', 'C', 1.0, 1.382)] -idx=1 H Number of bonds : 1 -C : 0 , H : 1 , 1.0 -BOND CREATED 1 1 0 1.0 H C -BONDS [('H', 'C', 1.0, 0.931)] -idx=2 C Number of bonds : 3 -C : 0 , C : 2 , 1.0 -BOND CREATED 2 2 0 1.0 C C -C : 2 , H : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C H -C : 2 , C : 4 , 2.0 -BOND CREATED 2 2 4 2.0 C C -BONDS [('C', 'C', 1.0, 1.379), ('C', 'H', 1.0, 0.929), ('C', 'C', 2.0, 1.373)] -idx=3 H Number of bonds : 1 -C : 2 , H : 3 , 1.0 -BOND CREATED 3 3 2 1.0 H C -BONDS [('H', 'C', 1.0, 0.929)] -idx=4 C Number of bonds : 3 -C : 2 , C : 4 , 2.0 -BOND CREATED 4 4 2 2.0 C C -C : 4 , H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C : 4 , C : 6 , 1.0 -BOND CREATED 4 4 6 1.0 C C -BONDS [('C', 'C', 2.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 1.0, 1.475)] -idx=5 H Number of bonds : 1 -C : 4 , H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.933)] -idx=6 C Number of bonds : 3 -C : 4 , C : 6 , 1.0 -BOND CREATED 6 6 4 1.0 C C -C : 6 , H : 7 , 1.0 -BOND CREATED 6 6 7 1.0 C H -C : 6 , C : 8 , 2.0 -BOND CREATED 6 6 8 2.0 C C -BONDS [('C', 'C', 1.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 2.0, 1.393)] -idx=7 H Number of bonds : 1 -C : 6 , H : 7 , 1.0 -BOND CREATED 7 7 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.926)] -idx=8 C Number of bonds : 3 -C : 0 , C : 8 , 1.0 -BOND CREATED 8 8 0 1.0 C C -C : 6 , C : 8 , 2.0 -BOND CREATED 8 8 6 2.0 C C -C : 8 , H : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C H -BONDS [('C', 'C', 1.0, 1.382), ('C', 'C', 2.0, 1.393), ('C', 'H', 1.0, 0.93)] -idx=9 H Number of bonds : 1 -C : 8 , H : 9 , 1.0 -BOND CREATED 9 9 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=10 H Number of bonds : 1 -C : 0 , H : 10 , 1.0 -NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. -NO BONDS - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 9 10 -[(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')] -[(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')] -NON_BONDED_ATOMS [9] -idx=0 C Number of bonds : 2 -C : 0 , C : 1 , 1.0 -BOND CREATED 0 0 1 1.0 C C -C : 0 , C : 7 , 2.0 -BOND CREATED 0 0 7 2.0 C C -BONDS [('C', 'C', 1.0, 1.386), ('C', 'C', 2.0, 1.421)] -idx=1 C Number of bonds : 4 -C : 0 , C : 1 , 1.0 -BOND CREATED 1 1 0 1.0 C C -C : 1 , H : 2 , 1.0 -BOND CREATED 1 1 2 1.0 C H -C : 1 , C : 3 , 1.0 -BOND CREATED 1 1 3 1.0 C C -C : 1 , H : 9 , 1.0 -NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. -BONDS [('C', 'C', 1.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)] -idx=2 H Number of bonds : 1 -C : 1 , H : 2 , 1.0 -BOND CREATED 2 2 1 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=3 C Number of bonds : 3 -C : 1 , C : 3 , 1.0 -BOND CREATED 3 3 1 1.0 C C -C : 3 , H : 4 , 1.0 -BOND CREATED 3 3 4 1.0 C H -C : 3 , C : 5 , 2.0 -BOND CREATED 3 3 5 2.0 C C -BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)] -idx=4 H Number of bonds : 1 -C : 3 , H : 4 , 1.0 -BOND CREATED 4 4 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=5 C Number of bonds : 3 -C : 3 , C : 5 , 2.0 -BOND CREATED 5 5 3 2.0 C C -C : 5 , H : 6 , 1.0 -BOND CREATED 5 5 6 1.0 C H -C : 5 , C : 7 , 1.0 -BOND CREATED 5 5 7 1.0 C C -BONDS [('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.426)] -idx=6 H Number of bonds : 1 -C : 5 , H : 6 , 1.0 -BOND CREATED 6 6 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.931)] -idx=7 C Number of bonds : 3 -C : 0 , C : 7 , 2.0 -BOND CREATED 7 7 0 2.0 C C -C : 5 , C : 7 , 1.0 -BOND CREATED 7 7 5 1.0 C C -C : 7 , H : 8 , 1.0 -BOND CREATED 7 7 8 1.0 C H -BONDS [('C', 'C', 2.0, 1.421), ('C', 'C', 1.0, 1.426), ('C', 'H', 1.0, 0.93)] -idx=8 H Number of bonds : 1 -C : 7 , H : 8 , 1.0 -BOND CREATED 8 8 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=9 H Number of bonds : 1 -C : 1 , H : 9 , 1.0 -NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. -NO BONDS - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED +CREATE_bonds_specie: specie.formula='H5-C5', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are different: 10 11 + [(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')] + [(0, 'C'), (1, 'H'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')] + NON_BONDED_ATOMS [10] + idx=0 C Number of bonds : 4 + BOND CREATED 0 0 1 1.0 C H + BOND CREATED 0 0 2 1.0 C C + BOND CREATED 0 0 8 1.0 C C + NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. + BONDS [('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.379), ('C', 'C', 1.0, 1.382)] + idx=1 H Number of bonds : 1 + BOND CREATED 1 1 0 1.0 H C + BONDS [('H', 'C', 1.0, 0.931)] + idx=2 C Number of bonds : 3 + BOND CREATED 2 2 0 1.0 C C + BOND CREATED 2 2 3 1.0 C H + BOND CREATED 2 2 4 2.0 C C + BONDS [('C', 'C', 1.0, 1.379), ('C', 'H', 1.0, 0.929), ('C', 'C', 2.0, 1.373)] + idx=3 H Number of bonds : 1 + BOND CREATED 3 3 2 1.0 H C + BONDS [('H', 'C', 1.0, 0.929)] + idx=4 C Number of bonds : 3 + BOND CREATED 4 4 2 2.0 C C + BOND CREATED 4 4 5 1.0 C H + BOND CREATED 4 4 6 1.0 C C + BONDS [('C', 'C', 2.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 1.0, 1.475)] + idx=5 H Number of bonds : 1 + BOND CREATED 5 5 4 1.0 H C + BONDS [('H', 'C', 1.0, 0.933)] + idx=6 C Number of bonds : 3 + BOND CREATED 6 6 4 1.0 C C + BOND CREATED 6 6 7 1.0 C H + BOND CREATED 6 6 8 2.0 C C + BONDS [('C', 'C', 1.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 2.0, 1.393)] + idx=7 H Number of bonds : 1 + BOND CREATED 7 7 6 1.0 H C + BONDS [('H', 'C', 1.0, 0.926)] + idx=8 C Number of bonds : 3 + BOND CREATED 8 8 0 1.0 C C + BOND CREATED 8 8 6 2.0 C C + BOND CREATED 8 8 9 1.0 C H + BONDS [('C', 'C', 1.0, 1.382), ('C', 'C', 2.0, 1.393), ('C', 'H', 1.0, 0.93)] + idx=9 H Number of bonds : 1 + BOND CREATED 9 9 8 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=10 H Number of bonds : 1 + NO BOND CREATED bond_startatom=0 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. + NO BONDS for H with ligand RDKit object index 10 because it is an added atom +CREATE_bonds_specie: specie.formula='H4-C5', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are different: 9 10 + [(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')] + [(0, 'C'), (1, 'C'), (2, 'H'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')] + NON_BONDED_ATOMS [9] + idx=0 C Number of bonds : 2 + BOND CREATED 0 0 1 1.0 C C + BOND CREATED 0 0 7 2.0 C C + BONDS [('C', 'C', 1.0, 1.386), ('C', 'C', 2.0, 1.421)] + idx=1 C Number of bonds : 4 + BOND CREATED 1 1 0 1.0 C C + BOND CREATED 1 1 2 1.0 C H + BOND CREATED 1 1 3 1.0 C C + NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. + BONDS [('C', 'C', 1.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)] + idx=2 H Number of bonds : 1 + BOND CREATED 2 2 1 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=3 C Number of bonds : 3 + BOND CREATED 3 3 1 1.0 C C + BOND CREATED 3 3 4 1.0 C H + BOND CREATED 3 3 5 2.0 C C + BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)] + idx=4 H Number of bonds : 1 + BOND CREATED 4 4 3 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=5 C Number of bonds : 3 + BOND CREATED 5 5 3 2.0 C C + BOND CREATED 5 5 6 1.0 C H + BOND CREATED 5 5 7 1.0 C C + BONDS [('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931), ('C', 'C', 1.0, 1.426)] + idx=6 H Number of bonds : 1 + BOND CREATED 6 6 5 1.0 H C + BONDS [('H', 'C', 1.0, 0.931)] + idx=7 C Number of bonds : 3 + BOND CREATED 7 7 0 2.0 C C + BOND CREATED 7 7 5 1.0 C C + BOND CREATED 7 7 8 1.0 C H + BONDS [('C', 'C', 2.0, 1.421), ('C', 'C', 1.0, 1.426), ('C', 'H', 1.0, 0.93)] + idx=8 H Number of bonds : 1 + BOND CREATED 8 8 7 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=9 H Number of bonds : 1 + NO BOND CREATED bond_startatom=1 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. + NO BONDS for H with ligand RDKit object index 9 because it is an added atom +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule H9-C10-Cl-Fe-Hg CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object -------------- Version = 0.1 @@ -4427,258 +1835,111 @@ CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object -------------- Possible Charges = [2, 3, 0] ---------------------------------------------------- ] -0 C -C H 1.0 -0 1 -C C 1.0 -0 2 -C C 1.0 -0 8 -Fe C 0 -1 H -H C 1.0 -1 0 -2 C -C C 1.0 -2 0 -C H 1.0 -2 3 -C C 2.0 -2 4 -Fe C 0 -3 H -H C 1.0 -3 2 -4 C -C C 2.0 -4 2 -C H 1.0 -4 5 -C C 1.0 -4 6 -Fe C 0 -5 H -H C 1.0 -5 4 -6 C -C C 1.0 -6 4 -C H 1.0 -6 7 -C C 2.0 -6 8 -Fe C 0 -7 H -H C 1.0 -7 6 -8 C -C C 1.0 -8 0 -C C 2.0 -8 6 -C H 1.0 -8 9 -Fe C 0 -9 H -H C 1.0 -9 8 - -0 C -C C 1.0 -0 1 -C C 2.0 -0 7 -Hg C 0 -Fe C 0 -1 C -C C 1.0 -1 0 -C H 1.0 -1 2 -C C 1.0 -1 3 -Fe C 0 -2 H -H C 1.0 -2 1 -3 C -C C 1.0 -3 1 -C H 1.0 -3 4 -C C 2.0 -3 5 -Fe C 0 -4 H -H C 1.0 -4 3 -5 C -C C 2.0 -5 3 -C H 1.0 -5 6 -C C 1.0 -5 7 -Fe C 0 -6 H -H C 1.0 -6 5 -7 C -C C 2.0 -7 0 -C C 1.0 -7 5 -C H 1.0 -7 8 -Fe C 0 -8 H -H C 1.0 -8 7 - -0 Cl -Hg Cl 0 - +ligand.formula='H5-C5' smiles='[H]C1=C([H])[C-]([H])C([H])=C1[H]' + +ligand.formula='H4-C5' smiles='[H]C1=[C-][C-]([H])C([H])=C1[H]' + +ligand.formula='Cl' smiles='[Cl-]' + CELL.CREATE_BONDS: Creating Bonds for molecule H9-C10-Cl-Fe-Hg - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 9 10 -[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')] -[(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')] -NON_BONDED_ATOMS [9] -idx=0 C Number of bonds : 4 -C : 0 , H : 1 , 1.0 -BOND CREATED 0 0 1 1.0 C H -C : 0 , C : 2 , 1.0 -BOND CREATED 0 0 2 1.0 C C -C : 0 , C : 7 , 1.0 -BOND CREATED 0 0 7 1.0 C C -C : 0 , H : 9 , 1.0 -NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. -BONDS [('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.421), ('C', 'C', 1.0, 1.426)] -idx=1 H Number of bonds : 1 -C : 0 , H : 1 , 1.0 -BOND CREATED 1 1 0 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=2 C Number of bonds : 2 -C : 0 , C : 2 , 1.0 -BOND CREATED 2 2 0 1.0 C C -C : 2 , C : 3 , 2.0 -BOND CREATED 2 2 3 2.0 C C -BONDS [('C', 'C', 1.0, 1.421), ('C', 'C', 2.0, 1.386)] -idx=3 C Number of bonds : 3 -C : 2 , C : 3 , 2.0 -BOND CREATED 3 3 2 2.0 C C -C : 3 , H : 4 , 1.0 -BOND CREATED 3 3 4 1.0 C H -C : 3 , C : 5 , 1.0 -BOND CREATED 3 3 5 1.0 C C -BONDS [('C', 'C', 2.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)] -idx=4 H Number of bonds : 1 -C : 3 , H : 4 , 1.0 -BOND CREATED 4 4 3 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=5 C Number of bonds : 3 -C : 3 , C : 5 , 1.0 -BOND CREATED 5 5 3 1.0 C C -C : 5 , H : 6 , 1.0 -BOND CREATED 5 5 6 1.0 C H -C : 5 , C : 7 , 2.0 -BOND CREATED 5 5 7 2.0 C C -BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)] -idx=6 H Number of bonds : 1 -C : 5 , H : 6 , 1.0 -BOND CREATED 6 6 5 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=7 C Number of bonds : 3 -C : 0 , C : 7 , 1.0 -BOND CREATED 7 7 0 1.0 C C -C : 5 , C : 7 , 2.0 -BOND CREATED 7 7 5 2.0 C C -C : 7 , H : 8 , 1.0 -BOND CREATED 7 7 8 1.0 C H -BONDS [('C', 'C', 1.0, 1.426), ('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931)] -idx=8 H Number of bonds : 1 -C : 7 , H : 8 , 1.0 -BOND CREATED 8 8 7 1.0 H C -BONDS [('H', 'C', 1.0, 0.931)] -idx=9 H Number of bonds : 1 -C : 0 , H : 9 , 1.0 -NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. -NO BONDS - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are different: 10 11 -[(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')] -[(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')] -NON_BONDED_ATOMS [10] -idx=0 H Number of bonds : 1 -H : 0 , C : 1 , 1.0 -BOND CREATED 0 0 1 1.0 H C -BONDS [('H', 'C', 1.0, 0.929)] -idx=1 C Number of bonds : 4 -H : 0 , C : 1 , 1.0 -BOND CREATED 1 1 0 1.0 C H -C : 1 , C : 2 , 1.0 -BOND CREATED 1 1 2 1.0 C C -C : 1 , C : 8 , 1.0 -BOND CREATED 1 1 8 1.0 C C -C : 1 , H : 10 , 1.0 -NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. -BONDS [('C', 'H', 1.0, 0.929), ('C', 'C', 1.0, 1.373), ('C', 'C', 1.0, 1.379)] -idx=2 C Number of bonds : 3 -C : 1 , C : 2 , 1.0 -BOND CREATED 2 2 1 1.0 C C -C : 2 , H : 3 , 1.0 -BOND CREATED 2 2 3 1.0 C H -C : 2 , C : 4 , 2.0 -BOND CREATED 2 2 4 2.0 C C -BONDS [('C', 'C', 1.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 2.0, 1.475)] -idx=3 H Number of bonds : 1 -C : 2 , H : 3 , 1.0 -BOND CREATED 3 3 2 1.0 H C -BONDS [('H', 'C', 1.0, 0.933)] -idx=4 C Number of bonds : 3 -C : 2 , C : 4 , 2.0 -BOND CREATED 4 4 2 2.0 C C -C : 4 , H : 5 , 1.0 -BOND CREATED 4 4 5 1.0 C H -C : 4 , C : 6 , 1.0 -BOND CREATED 4 4 6 1.0 C C -BONDS [('C', 'C', 2.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 1.0, 1.393)] -idx=5 H Number of bonds : 1 -C : 4 , H : 5 , 1.0 -BOND CREATED 5 5 4 1.0 H C -BONDS [('H', 'C', 1.0, 0.926)] -idx=6 C Number of bonds : 3 -C : 4 , C : 6 , 1.0 -BOND CREATED 6 6 4 1.0 C C -C : 6 , H : 7 , 1.0 -BOND CREATED 6 6 7 1.0 C H -C : 6 , C : 8 , 2.0 -BOND CREATED 6 6 8 2.0 C C -BONDS [('C', 'C', 1.0, 1.393), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.382)] -idx=7 H Number of bonds : 1 -C : 6 , H : 7 , 1.0 -BOND CREATED 7 7 6 1.0 H C -BONDS [('H', 'C', 1.0, 0.93)] -idx=8 C Number of bonds : 3 -C : 1 , C : 8 , 1.0 -BOND CREATED 8 8 1 1.0 C C -C : 6 , C : 8 , 2.0 -BOND CREATED 8 8 6 2.0 C C -C : 8 , H : 9 , 1.0 -BOND CREATED 8 8 9 1.0 C H -BONDS [('C', 'C', 1.0, 1.379), ('C', 'C', 2.0, 1.382), ('C', 'H', 1.0, 0.931)] -idx=9 H Number of bonds : 1 -C : 8 , H : 9 , 1.0 -BOND CREATED 9 9 8 1.0 H C -BONDS [('H', 'C', 1.0, 0.931)] -idx=10 H Number of bonds : 1 -C : 1 , H : 10 , 1.0 -NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. -NO BONDS - -CREATE BONDS: Number of atoms in ligand object and RDKit MOL are equal: 1 1 -idx=0 Cl Number of bonds : 0 -NO BONDS CREATED +CREATE_bonds_specie: specie.formula='H4-C5', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are different: 9 10 + [(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H')] + [(0, 'C'), (1, 'H'), (2, 'C'), (3, 'C'), (4, 'H'), (5, 'C'), (6, 'H'), (7, 'C'), (8, 'H'), (9, 'H')] + NON_BONDED_ATOMS [9] + idx=0 C Number of bonds : 4 + BOND CREATED 0 0 1 1.0 C H + BOND CREATED 0 0 2 1.0 C C + BOND CREATED 0 0 7 1.0 C C + NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. + BONDS [('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.421), ('C', 'C', 1.0, 1.426)] + idx=1 H Number of bonds : 1 + BOND CREATED 1 1 0 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=2 C Number of bonds : 2 + BOND CREATED 2 2 0 1.0 C C + BOND CREATED 2 2 3 2.0 C C + BONDS [('C', 'C', 1.0, 1.421), ('C', 'C', 2.0, 1.386)] + idx=3 C Number of bonds : 3 + BOND CREATED 3 3 2 2.0 C C + BOND CREATED 3 3 4 1.0 C H + BOND CREATED 3 3 5 1.0 C C + BONDS [('C', 'C', 2.0, 1.386), ('C', 'H', 1.0, 0.93), ('C', 'C', 1.0, 1.438)] + idx=4 H Number of bonds : 1 + BOND CREATED 4 4 3 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=5 C Number of bonds : 3 + BOND CREATED 5 5 3 1.0 C C + BOND CREATED 5 5 6 1.0 C H + BOND CREATED 5 5 7 2.0 C C + BONDS [('C', 'C', 1.0, 1.438), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.394)] + idx=6 H Number of bonds : 1 + BOND CREATED 6 6 5 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=7 C Number of bonds : 3 + BOND CREATED 7 7 0 1.0 C C + BOND CREATED 7 7 5 2.0 C C + BOND CREATED 7 7 8 1.0 C H + BONDS [('C', 'C', 1.0, 1.426), ('C', 'C', 2.0, 1.394), ('C', 'H', 1.0, 0.931)] + idx=8 H Number of bonds : 1 + BOND CREATED 8 8 7 1.0 H C + BONDS [('H', 'C', 1.0, 0.931)] + idx=9 H Number of bonds : 1 + NO BOND CREATED bond_startatom=0 or bond_endatom=9 is not in the specie.atoms. It belongs to non_bonded_atoms=[9]. + NO BONDS for H with ligand RDKit object index 9 because it is an added atom +CREATE_bonds_specie: specie.formula='H5-C5', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are different: 10 11 + [(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H')] + [(0, 'H'), (1, 'C'), (2, 'C'), (3, 'H'), (4, 'C'), (5, 'H'), (6, 'C'), (7, 'H'), (8, 'C'), (9, 'H'), (10, 'H')] + NON_BONDED_ATOMS [10] + idx=0 H Number of bonds : 1 + BOND CREATED 0 0 1 1.0 H C + BONDS [('H', 'C', 1.0, 0.929)] + idx=1 C Number of bonds : 4 + BOND CREATED 1 1 0 1.0 C H + BOND CREATED 1 1 2 1.0 C C + BOND CREATED 1 1 8 1.0 C C + NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. + BONDS [('C', 'H', 1.0, 0.929), ('C', 'C', 1.0, 1.373), ('C', 'C', 1.0, 1.379)] + idx=2 C Number of bonds : 3 + BOND CREATED 2 2 1 1.0 C C + BOND CREATED 2 2 3 1.0 C H + BOND CREATED 2 2 4 2.0 C C + BONDS [('C', 'C', 1.0, 1.373), ('C', 'H', 1.0, 0.933), ('C', 'C', 2.0, 1.475)] + idx=3 H Number of bonds : 1 + BOND CREATED 3 3 2 1.0 H C + BONDS [('H', 'C', 1.0, 0.933)] + idx=4 C Number of bonds : 3 + BOND CREATED 4 4 2 2.0 C C + BOND CREATED 4 4 5 1.0 C H + BOND CREATED 4 4 6 1.0 C C + BONDS [('C', 'C', 2.0, 1.475), ('C', 'H', 1.0, 0.926), ('C', 'C', 1.0, 1.393)] + idx=5 H Number of bonds : 1 + BOND CREATED 5 5 4 1.0 H C + BONDS [('H', 'C', 1.0, 0.926)] + idx=6 C Number of bonds : 3 + BOND CREATED 6 6 4 1.0 C C + BOND CREATED 6 6 7 1.0 C H + BOND CREATED 6 6 8 2.0 C C + BONDS [('C', 'C', 1.0, 1.393), ('C', 'H', 1.0, 0.93), ('C', 'C', 2.0, 1.382)] + idx=7 H Number of bonds : 1 + BOND CREATED 7 7 6 1.0 H C + BONDS [('H', 'C', 1.0, 0.93)] + idx=8 C Number of bonds : 3 + BOND CREATED 8 8 1 1.0 C C + BOND CREATED 8 8 6 2.0 C C + BOND CREATED 8 8 9 1.0 C H + BONDS [('C', 'C', 1.0, 1.379), ('C', 'C', 2.0, 1.382), ('C', 'H', 1.0, 0.931)] + idx=9 H Number of bonds : 1 + BOND CREATED 9 9 8 1.0 H C + BONDS [('H', 'C', 1.0, 0.931)] + idx=10 H Number of bonds : 1 + NO BOND CREATED bond_startatom=1 or bond_endatom=10 is not in the specie.atoms. It belongs to non_bonded_atoms=[10]. + NO BONDS for H with ligand RDKit object index 10 because it is an added atom +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + Number of atoms in ligand object and RDKit object are equal: 1 1 + idx=0 Cl Number of bonds : 0 + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule H9-C10-Cl-Fe-Hg CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object -------------- Version = 0.1 @@ -4707,463 +1968,45 @@ CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object -------------- Possible Charges = [2, 3, 0] ---------------------------------------------------- ] -0 C -C H 1.0 -0 1 -C C 1.0 -0 2 -C C 1.0 -0 7 -Fe C 0 -1 H -H C 1.0 -1 0 -2 C -C C 1.0 -2 0 -C C 2.0 -2 3 -Hg C 0 -Fe C 0 -3 C -C C 2.0 -3 2 -C H 1.0 -3 4 -C C 1.0 -3 5 -Fe C 0 -4 H -H C 1.0 -4 3 -5 C -C C 1.0 -5 3 -C H 1.0 -5 6 -C C 2.0 -5 7 -Fe C 0 -6 H -H C 1.0 -6 5 -7 C -C C 1.0 -7 0 -C C 2.0 -7 5 -C H 1.0 -7 8 -Fe C 0 -8 H -H C 1.0 -8 7 - -0 H -H C 1.0 -0 1 -1 C -C H 1.0 -1 0 -C C 1.0 -1 2 -C C 1.0 -1 8 -Fe C 0 -2 C -C C 1.0 -2 1 -C H 1.0 -2 3 -C C 2.0 -2 4 -Fe C 0 -3 H -H C 1.0 -3 2 -4 C -C C 2.0 -4 2 -C H 1.0 -4 5 -C C 1.0 -4 6 -Fe C 0 -5 H -H C 1.0 -5 4 -6 C -C C 1.0 -6 4 -C H 1.0 -6 7 -C C 2.0 -6 8 -Fe C 0 -7 H -H C 1.0 -7 6 -8 C -C C 1.0 -8 1 -C C 2.0 -8 6 -C H 1.0 -8 9 -Fe C 0 -9 H -H C 1.0 -9 8 - -0 Cl -Hg Cl 0 - +ligand.formula='H4-C5' smiles='[H]C1=[C-][C-]([H])C([H])=C1[H]' + +ligand.formula='H5-C5' smiles='[H]C1=C([H])[C-]([H])C([H])=C1[H]' + +ligand.formula='Cl' smiles='[Cl-]' + -Total execution time for Charge Assignment: 0.28 seconds +Total execution time for Charge Assignment: 0.27 seconds Charge Assignment successfully finished. -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -] -self.coord_nr=4 -Cl [1.3562608, -0.0638992, 5.1197601] -Cl [2.7576338000000002, -3.8316994000000006, 5.1099833] -Cl [3.2896384000000003, -1.1564794000000003, 1.8108721] -Cl [4.8684929, -0.5616564000000004, 5.7432997] -symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl'] -positions=[[3.3561142, -1.7460605999999999, 4.0823379], [1.3562608, -0.0638992, 5.1197601], [2.7576338000000002, -3.8316994000000006, 5.1099833], [3.2896384000000003, -1.1564794000000003, 1.8108721], [4.8684929, -0.5616564000000004, 5.7432997]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -Hg [3.3561142, -1.7460605999999999, 4.0823379] -Cl [1.3562608, -0.0638992, 5.1197601] -Cl [2.7576338000000002, -3.8316994000000006, 5.1099833] -Cl [3.2896384000000003, -1.1564794000000003, 1.8108721] -Cl [4.8684929, -0.5616564000000004, 5.7432997] - -The number of coordinating points (including the mid point of haptic ligands) : 4 -{'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15} -The most likely geometry : 'Tetrahedral' with deviation value 1.839 -The type of hapticity : [] - -self.coord_geometry='Tetrahedral' self.geom_deviation=1.839 -[1.792, 1.381, 1.328, 1.519] -1.505 -self.rel_metal_radius=1.14 -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -] -self.coord_nr=4 -Cl [3.4671199, 3.2061439, 5.7530764] -Cl [2.9351153, 0.5309238, 9.0521877] -Cl [1.3562608, -0.0638992, 5.1197601] -Cl [4.8684929, -0.5616564000000004, 5.7432997] -symbols=['Hg', 'Cl', 'Cl', 'Cl', 'Cl'] -positions=[[2.8686395, 1.120505, 6.7807219], [3.4671199, 3.2061439, 5.7530764], [2.9351153, 0.5309238, 9.0521877], [1.3562608, -0.0638992, 5.1197601], [4.8684929, -0.5616564000000004, 5.7432997]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -Hg [2.8686395, 1.120505, 6.7807219] -Cl [3.4671199, 3.2061439, 5.7530764] -Cl [2.9351153, 0.5309238, 9.0521877] -Cl [1.3562608, -0.0638992, 5.1197601] -Cl [4.8684929, -0.5616564000000004, 5.7432997] - -The number of coordinating points (including the mid point of haptic ligands) : 4 -{'Tetrahedral': 1.839, 'Square planar': 29.907, 'Seesaw': 7.15} -The most likely geometry : 'Tetrahedral' with deviation value 1.839 -The type of hapticity : [] - -self.coord_geometry='Tetrahedral' self.geom_deviation=1.839 -[1.381, 1.328, 1.519, 1.792] -1.505 -self.rel_metal_radius=1.14 -GROUP.SPLIT_GROUP: conn_idx=[0] -GROUP.SPLIT_GROUP: conn_labels=['C'] -GROUP.SPLIT_GROUP: conn_coord=[[6.1022008, 2.0607668, 3.3610307]] -GROUP.SPLIT_GROUP: conn_radii=[0.73] -blocklist=[[0]] -GROUP.SPLIT_GROUP: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 9 -ADD_ATOM: site= 0 -ADD_ATOM: target ligand atom C -ADD_ATOM: evaluating apos=array([6.1022008, 2.0607668, 3.3610307]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078] -ADD_ATOM: Chosen Metal index None. H is added at site 0 -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 9 -ADD_ATOM: site= 0 -ADD_ATOM: target ligand atom C -ADD_ATOM: evaluating apos=array([6.1022008, 2.0607668, 3.3610307]) and tgt.coord=[6.4998052, 2.1910413, 5.3595078] -ADD_ATOM: Chosen Metal index None. H is added at site 0 -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = C - Has Adjacency Matrix = YES - Origin = split_group - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -self.coord_nr=2 -C [6.1022008, 2.0607668, 3.3610307] -Cl [6.985123, 2.3016164, 7.6030555] -symbols=['Hg', 'C', 'Cl'] -positions=[[6.4998052, 2.1910413, 5.3595078], [6.1022008, 2.0607668, 3.3610307], [6.985123, 2.3016164, 7.6030555]] -2 -[[1, 2], [1, 3]] -Hg [6.4998052, 2.1910413, 5.3595078] -C [6.1022008, 2.0607668, 3.3610307] -Cl [6.985123, 2.3016164, 7.6030555] - -The number of coordinating points (including the mid point of haptic ligands) : 2 -{'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491} -The most likely geometry : 'Linear' with deviation value 0.12 -The type of hapticity : [] - -self.coord_geometry='Linear' self.geom_deviation=0.12 -[1.312, 1.278] -1.295 -self.rel_metal_radius=0.981 -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 5 - Formula = C5 - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 5 - Formula = C5 - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -] -self.coord_nr=2 -group.haptic_type=['h5-Cp'] -[[8.4662071, 4.3093526, 1.5686258], [8.4177716, 3.6384001, 0.3649988], [9.0069, 2.4157695, 0.5757422], [9.425084, 2.3344473, 1.9879399], [9.061447600000001, 3.5520773, 2.5593369]] -[8.8754821 3.2500094 1.4113287] -mid point of group.haptic_type=['h5-Cp'] [8.8754821 3.2500094 1.4113287] -group.haptic_type=['h5-Cp'] -[[6.1022008, 2.0607668, 3.3610307], [5.5104028, 3.0110239, 2.5441286], [5.3684013, 2.5137605, 1.2025407], [5.8997816, 1.2250349, 1.2351299], [6.3650269, 0.9240044, 2.5495601]] -[5.8491627 1.9469181 2.178478 ] -mid point of group.haptic_type=['h5-Cp'] [5.8491627 1.9469181 2.178478 ] -symbols=['Fe', "['h5-Cp']", "['h5-Cp']"] -positions=[[7.3654285, 2.5762879, 1.7854525], [8.8754821, 3.2500094, 1.4113287], [5.8491627, 1.9469181, 2.178478]] -2 -[[1, 2], [1, 3]] -Fe [7.3654285, 2.5762879, 1.7854525] -['h5-Cp'] [8.8754821, 3.2500094, 1.4113287] -['h5-Cp'] [5.8491627, 1.9469181, 2.178478] - -The number of coordinating points (including the mid point of haptic ligands) : 2 -{'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293} -The most likely geometry : 'Linear' with deviation value 0.007 -The type of hapticity : [['h5-Cp'], ['h5-Cp']] - -self.coord_geometry='Linear' self.geom_deviation=0.007 -[0.965, 0.958] -0.962 -self.rel_metal_radius=0.729 -GROUP.SPLIT_GROUP: conn_idx=[1] -GROUP.SPLIT_GROUP: conn_labels=['C'] -GROUP.SPLIT_GROUP: conn_coord=[[-2.7651809, 6.6251757, 7.5020291]] -GROUP.SPLIT_GROUP: conn_radii=[0.73] -blocklist=[[0]] -GROUP.SPLIT_GROUP: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 9 -ADD_ATOM: site= 2 -ADD_ATOM: target ligand atom C -ADD_ATOM: evaluating apos=array([-2.7651809, 6.6251757, 7.5020291]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552] -ADD_ATOM: Chosen Metal index None. H is added at site 2 -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 9 -ADD_ATOM: site= 2 -ADD_ATOM: target ligand atom C -ADD_ATOM: evaluating apos=array([-2.7651809, 6.6251757, 7.5020291]) and tgt.coord=[-3.1627853000000004, 6.4949012, 5.503552] -ADD_ATOM: Chosen Metal index None. H is added at site 2 -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = C - Has Adjacency Matrix = YES - Origin = split_group - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -self.coord_nr=2 -C [-2.7651809, 6.6251757, 7.5020291] -Cl [-3.6481031, 6.3843261, 3.2600042] -symbols=['Hg', 'C', 'Cl'] -positions=[[-3.1627853000000004, 6.4949012, 5.503552], [-2.7651809, 6.6251757, 7.5020291], [-3.6481031, 6.3843261, 3.2600042]] -2 -[[1, 2], [1, 3]] -Hg [-3.1627853000000004, 6.4949012, 5.503552] -C [-2.7651809, 6.6251757, 7.5020291] -Cl [-3.6481031, 6.3843261, 3.2600042] - -The number of coordinating points (including the mid point of haptic ligands) : 2 -{'Linear': 0.12, 'Bent (V-shape, 109.47°)': 13.912, 'Bent (L-shape, 90°)': 24.491} -The most likely geometry : 'Linear' with deviation value 0.12 -The type of hapticity : [] - -self.coord_geometry='Linear' self.geom_deviation=0.12 -[1.312, 1.278] -1.295 -self.rel_metal_radius=0.981 -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 5 - Formula = C5 - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 5 - Formula = C5 - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -self.coord_nr=2 -group.haptic_type=['h5-Cp'] -[[-3.028007, 7.7619381, 8.3134996], [-2.7651809, 6.6251757, 7.5020291], [-2.1733829, 5.6749186, 8.3189312], [-2.0313814, 6.1721819, 9.660519], [-2.5627616, 7.4609076, 9.6279299]] -[-2.5121428 6.7390244 8.6845818] -mid point of group.haptic_type=['h5-Cp'] [-2.5121428 6.7390244 8.6845818] -group.haptic_type=['h5-Cp'] -[[-5.0807517, 5.0475424, 10.4980609], [-5.66988, 6.2701729, 10.2873176], [-6.088064, 6.3514951, 8.8751198], [-5.7244276, 5.1338652, 8.3037229], [-5.1291871, 4.3765899, 9.2944339]] -[-5.5384621 5.4359331 9.451731 ] -mid point of group.haptic_type=['h5-Cp'] [-5.5384621 5.4359331 9.451731 ] -symbols=['Fe', "['h5-Cp']", "['h5-Cp']"] -positions=[[-4.028408600000001, 6.1096545, 9.0776072], [-2.5121428, 6.7390244, 8.6845818], [-5.5384621, 5.4359331, 9.451731]] -2 -[[1, 2], [1, 3]] -Fe [-4.028408600000001, 6.1096545, 9.0776072] -['h5-Cp'] [-2.5121428, 6.7390244, 8.6845818] -['h5-Cp'] [-5.5384621, 5.4359331, 9.451731] - -The number of coordinating points (including the mid point of haptic ligands) : 2 -{'Linear': 0.007, 'Bent (V-shape, 109.47°)': 13.717, 'Bent (L-shape, 90°)': 24.293} -The most likely geometry : 'Linear' with deviation value 0.007 -The type of hapticity : [['h5-Cp'], ['h5-Cp']] - -self.coord_geometry='Linear' self.geom_deviation=0.007 -[0.958, 0.965] -0.962 -self.rel_metal_radius=0.729 - -Total execution time for Spin Assignment: 0.44 seconds +######################################### + Assigning Spin multiplicity +######################################### +GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1 +GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1 +GET_SPIN: Spin multiplicity of the complex Cl6-Hg2 is assigned as 1 + +GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1 +GENERATE_feature_vector: Fe +GENERATE_feature_vector: elem_nr=26 m_ox=3.0 valence_elec=5.0 +GENERATE_feature_vector: metal.coord_nr=2 metal.coord_geometry='Linear' geom_nr=0 +GENERATE_feature_vector: metal.rel_metal_radius=0.729 +GENERATE_feature_vector: hapticity=1 +GENERATE_feature_vector: feature=array([[26. , 3. , 5. , 2. , 0. , 0.729, 1. ]]) +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 2 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 2 +GET_SPIN: Spin multiplicity of the complex H9-C10-Cl-Fe-Hg is assigned as 2 + +GET_SPIN: Spin multiplicity of the metal Hg is assigned as 1 +GENERATE_feature_vector: Fe +GENERATE_feature_vector: elem_nr=26 m_ox=3.0 valence_elec=5.0 +GENERATE_feature_vector: metal.coord_nr=2 metal.coord_geometry='Linear' geom_nr=0 +GENERATE_feature_vector: metal.rel_metal_radius=0.729 +GENERATE_feature_vector: hapticity=1 +GENERATE_feature_vector: feature=array([[26. , 3. , 5. , 2. , 0. , 0.729, 1. ]]) +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 2 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 2 +GET_SPIN: Spin multiplicity of the complex H9-C10-Cl-Fe-Hg is assigned as 2 + + +Total execution time for Spin Assignment: 0.39 seconds SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/BACZUB/Cell_BACZUB.cell diff --git a/cell2mol/test/INOVAL/dev_update/Cell_INOVAL.cell b/cell2mol/test/INOVAL/Cell_INOVAL.cell similarity index 93% rename from cell2mol/test/INOVAL/dev_update/Cell_INOVAL.cell rename to cell2mol/test/INOVAL/Cell_INOVAL.cell index 56c1fd4f50080c6e71ed901e4e1a787763733d30..fc94d65988eb863b8f825d84431827b434547d15 100644 GIT binary patch literal 3335441 zcmeF42S60b()h_iRI-trL81v0?h5LvYffhXk+1?INrDM6E1(3!8d1RPfY_wwOAo=wz`5 zhi&{`?&$QmejK)$#?$Vrb!3QGc|hpx+GZOL>sje$-#tfeaoDX6>GZic(~^iS<*c_i zy|3o5O+|+g<@4{e;7MEC4wnc1A zOy73ru=SUoN!oQ+6FfgeFca0s>5sXhQuySCSohY zE5Y5YR)X!Vv5||XmvYz^!8^yixIBf3wXdx1y?kYB4(sh{tp}$xrhxdE@($a;Yea1L z>cGsa0lh(6s%g$cu|^JS_guZq+dJ+PvGi)Md5bl6a9F=T^@%TAK99r7+o8(8a9*0R zU1O>nFmDuSJFeXp*v<_4{d=@>JBL1u?Ti!CYnoj+Y_*PtQzN%2aM+q|lQNIYe9YJ` zTRhO=T?vP+HKt3k#S|yFP$-;qW%X=ETdZeEt(qN&t$gjyZOsw8Ic)8oH|(31F+*Z> zvN_q|u^5M~H-EBe(uW!jTfOtjJJvy)h_;^bndEulC!x(1@28ZF)#tEvWtV!HnMe|` zene1VfKPu8yYtbd-uVa3IqZ(JmEtnZlZaS-Z+K{LO-ayxYu2s*(<5--%K*cULxYLf zq|D19-P4D|?sQ%6l0KyluH8&Ox@y~gftdBQkL}aC_SZP9Ce4ieSo{Wg5P_~^wOAWrQx%v?K& zh|LDPGq8MO1^vF6GUmrV;B;J*KJ(~r_Y99GRV!oHtYeT z?b-h26*+KNzc_Kad4HHhFX}cqhn(C%#A+u;Hxz7xIi|c`{%PCWfeoX8X{Iu ze`eLnRT@S@YOLz)uv;8fxk_y8i=22OHk7a%Up)h&K>Dfv#PscT99G#fU81!1lOyH?}zOIIM?f7Kj~vbdZSk zV&6pVp1lrihrTK5GSV4rSKKcZO`c1{2B}F!MT=!Pta|Q%D$xR%CGUDawY{6qxTf=T zR#KZF2vE~`a{lR|FW^Fb#MX-|nareDTBDg#vya27zGUs+Ez^#}dR@4GnEk*#jO_yxWQCjO`mL%Lb+_gzl;b@9~X*xR4C=so(3$c&^i+sd2EE zKg`hi^7-x?lOgEbEUtT1F`?K#_58Lsu@s1>E!`zGYA=T^BB>I-@O>F++$?iK_8k)i zX#7p((kY3+r%TG) zA1)2ITh;zwV?<@yYb|GT(YYSd#=*5Fa zU7dP;Xu1dYxwoDpb$u%lcb=zUp<_y?+(VtR2X$W0VT+CJbn=YpSR(H7HZI~!nKY~s z+x1h!XT-sMmXfN~v&Rsz{!Sa&z*`|4w$dI+rN}w&U}Os#O2-ak0$ES>RrCXki!e*% zF3Pr|;6iSP&m!f5iA38_H%-Lhc{=2Cr?FQ0ecy7}23%X^*lVYVSZBS` z-esA~VCC8RX-{4~6&$3vU#CC{6b z=D|#UI&H*y%Ug{0+bgXGA1dUqWew*HJJ$=cg8_Bk;CSa*M67kef7AXkN2coh}dLtQk7Rf$mgxjElUM>U+2HueHO z!w02GnKNP&sVm1@|7O5pOSukg)miQ(WRYEC>bh<(A=;YL%L`M6ZUoP-#z);M1?C+F z`p4bmFw@^?(W$LVv_M;OpG8#fs~iqn$7SMZ?;{S3=hh2bUC)Pw*XTvJ_+>pHqB|v1 z04WUG=-tMvD=6FawhQoZG8t-<4wPd~0 zg8@@j810=0i{kG97fYjg(RZ0CsAG8~!qXL2R=rI#K2%SJMMZ2(gnnHbQ&JiD z`wZ&Z8=^q@O2e#v%V4E8&Fjc-4yq)!b?vU&pHDsu+QFRcNi%LjikiCCH@nMIA~rfP zMeEVEju1oBx8HbRCkwWJdv~M0Qxg$ui{~w$+1(VP-^}+=gcK|)qQ|YP_G~#o#KuGX zm#vtp0V6TLS#IIkfuP;`#DG@eTq4%;zM`EHV+c{8H6VQ5uukB4p|ecaOb^Dk(GyBr zsuhgH#gxU*6J~(6Qqbaqk5@CcBRST0URFYBvGCEo1!(|P>;}7e=(!rFlL zLhYrN*M~sL^`aYoj^F}Bq_+~>_u2W^!b z(QV6OVD<0(yziZ9%=Fjn!JijnGzzrGO&xfvyC;X0rL0hGKPsGPo4Pv0)N^J*6ga&O z_qKilw#Rf@v*$gNkvr`@EdIem6r%rd%8<+9ejL{G=&<$cIxuO^G;@jHR5uH#;?}QJ zKc4|p&}^?`X!Ckk(s;*IS4Vy06;MGMzLBb&e-BFNH%@6;zOqDY_Qt+oUKJ!_^)kiv z`})92Z7N@L<-yj$MBF~;$l4t`Fo894yjF4Av0#DTE2E^|>lLH@ET$Jr?kH&c?BBVy zV`u310LvL^9gZ{FVMY%eilD;Qq(e)jd*&E!)_ll@qNui zF61D#^QoMROm(k+LfY@V%pzbOsiIU61PQLK!k+H$+eQ*?o$M2(*UziMyv+};n|T15 zF*wKd%Y|@eGy^1%KvCTcjsv2Pr+3wuB4O=F|QezUL zsu9?;4G|m8T*#Y#xEiz<&*m(DbDzVOc$vR0)QnjLb;sMEYJFipXz#1v5a3%2BW6A3 zble+;nt^lnlVTRo&|Wo!v&nlfht=$n<}$_BlQgb%^2~*;qjmu`54+=1bHIwp71xF4 z`AkV=EEZHg?l2vx2i4Dxq^^T)h3(2aw+9eyZTGbjF*{)m)$~>k8Jz@K#JFL9#9Uow zmKcrPwSD9i5eSD79^1#RzC>4rYqA&2{hes*ivGSzKJg)p_oK1)R}EkS8=oKaU`Qo1 zLk&*#Yya4;JxqU*{F$9aVJ^z(x4+zb29wvcC^j7rU^{q1krXcw#=G|@Fa7O9NaM!C zpAU$OZUWo=jR$V4g5|KS>C@k?tziaKbEw%m*`?FLcCMZAumvz;raI=S6-Jkcwu#cV z-0D8bV7t}pjJ6ZZAkLL4t3y+J60wH+wngtMwE@ei#^0Wd)`HA*cA#o`#tRQV6`;Mbvx8;AQQ;Ongc!A zTfy_r)5SPa@JK%mMaGR z*6Y5)_SRw;Z-YmTtuD_YV%@Be&Wf3^2((rRxPR&t1hVlN9nH39nW{&>`0y%g18Iog z$-Abx_T~Ze9{bklXs;*Qdd&{LFQ%11?O@niE9Q72M9Y-I^B3|J8S%O7?&G6fU?d(i zuQEQ@maY;K)IGK{Bc^k4+421$TVN#SAGy6Kl`ewWP7Q@xOxiPebM)Cxzr!%|E~}`u zJKYTVTw(w4qGc|maqZWV!S%N85JLyHyp-+o27KI-dC|Vz5+XLdY_9v^Y#7+~-=Zo% z6=F?cg16l42{(vXSN!+geN3VF7tb*XW3L202G-}Nt{%X6Zg8TXSlheMrm@?LM$r|0 zVYTcSd%uIo0ivz-!OQ6NV5pqiM7!#FUV8xAXK!xXxJQkMjm}(KF#5zCc=uIBSkFMf zr=+@kglHdzn&vZE+4b+{LizsYLPO#2;Dk}>)idKaEGOE=mjq9pz;aqhZ&Y*qLB@QcJCi>`$kx;LxsM%7|4>ys< zI~`0oR;CQm|2}#`@rkk>pnbk)xzAKFA~toNI;80t)aNFv#%EmVk_FmI2hWeXbDf9{ z&YrV#7!HwYwq$*Gy<6uYTCTb*>N1(B_H^FObE-Y!0#BzaR;NZUhG#(qkuq1;N@vp78G-0BKK*N#w~7be(zx@M^{|qN3}i@0T<_Eo{y?$Y6tZj z6_Nd)EeDUzM-5xuAH>S}(gv>eOvg+zu1vYN6c$O{55L#7mWITopA%|Pc8jT7G_AUy z;60xYEE@x3E{_NW+nm!A-IJMgZ=$hM1j%MyVetOp_zW?ov4MnM7zV<+ES%3AMpIm z)wqqFA-SsU$c{P5yGO)k-ZlxYXP|o3pZ=)d$}O#7Nea~Rw`seOh?N}6Qd~Ac^eYq@ zUOd@F6*AbVr5%TjV>)JO7aOb5p(AM5#hsY5)(Wy`^{vx>?E{H+JIm4O2jjq`#9NO+ zHoqT-rMPd%+wNt|0&N~6*DpYC1H`$e{s1u}m@Yc|uBSHNd(L>CnJRwhD9{iuE~|bk zVFQ_a!UprSyQPfh!_&1o?CA&Eyust=8cqgk9h17m=le6B-&V^`n+n-MG(>&6OM63D ziuF&4Wk1J`afxv9vFCfa(_x`jNs@dUJoABg-=vIlI7wqL(> z0pq#;WD#|HtI1FzhMxIw+FT!Or+j!bOnfrq`Hh7`kG(w$+T$nfT$1VrjdwD9sTjqS zH9GaDrf&SO8nn6AD;Kre1^pg>eZvGdX0NBs4&9xpiBb^fQ}R~--U!;tp65h6m@!za z472Pn4Tg!SpD^~$gm{>$25rrgSDVZvw&muhP4WwQ1WLItwHFb@a1 zvzMuWlBU&S~GDMjG$p(wEq)j#+Uc_jhKH|0d1q7)6X0x~D zZ6Pxmww5uwUCY#K#(gtWFRvR5E9<~lvQoW1&;vh_@5E)IMJs4pfw@O4tm@%Q6%;xw z0PXhE=T=0=k;V-s=6iT8DTC+B?sLyIUjeA?O)iFCtd<~R-RYBiEuP;Nv=w$vx1I}0 zM$f{uIdM3Xdh|->cHX)MlBU#=Hy5wPgu|lpNFm=ghe_CandigeDOib&jt|gWA+iFx zFj0KM%PeO7)=zjMrq&x+$}9U;#k$o1^O-gw!{ja!+j>%*-KJNdV+NZ`CmDw)!HBhe z^1-if2;=$7{z;MzP;iKkIaIgsc{6Cw66_Tcu};#9GCR2rkR8ItXFsjJ2->a14|Flj zBx0r45|`q3=7ZAkWlM~w4~Kqd<+-l9szSt;>YI1H;X^oRp9#L_^x6)z^I{az3#SsX zYF6#!MfaeZ>15Z-cE(|tE}dLe7DQglC1UeCHZRRpU?tM-r|Xq6<}F0ax+Tl+KVp_S zv*b2)M&XrUJBX?4I^H@|J)$RLyL}DUW7T6whT5^(YlpEegLYw0uId39#`DKV-en$! za8M8GHhYvJtp3U~H?F+A%a-w6w|>l$45$G$+1&W?eSw-m+bfIC_zomug_s)4RV5r) z{CZA4y5rJzm~50?W8>!KjP{9`ftiEcAR*bVJGYeM1y@&6PgC$AtY1_W0`V2Kw`zKMd&mp&HcS`FP zwiQ;5c9i&&7ps;K?M^2n^=~Nb1??4&Pv@%*0PU!-n*-i4u32)Yz-p=6_tNt2N0?YM-?gCL-3aOy-NV$ek;&ki zV)o@{H&1V7JU8}oliQyO{c%2+EP2x#`kmM1+HY>xh}i6=xZC;&1<>w)qx+dn$Kdhi z!6;Tjm=+tlHVC#vum+R8O?ZF>RP7*dAot zv!I6-Y23niYeJ{CfJNm@{Iua0X2FPQ*X%!Nkj2=(vtCMcCq#k%U{!zf+o=#O4m}P` zn%AF*+h+~1&OHhJRF{!ZK`9;!Wd!}Q{ z7QHxJz8_2;nI0;lq67U7%pWv$Tp1B--5WN1yeB|aopYg$Qx#;9wv&3;-1l}TVxy|+ zNiQNG6m@qNuZ}&w9&DR0^xw_9&1jokIIwO?F}=U`Y=YW4X-JQCc7B64og-r7@Y!#s z?o@<{sWI3s#UT-r%+Nj+D;_dWu{s+Sw!~SFfdTdJ8I%wyxav zfr@3}+xY6>CnL5& zIGoLI40^v19*$Vs4EjEJLc|({H*B6hfQ487<6`gfnX8XoYiN zd-}8|8ap99npDNyT{D0winOB|*X=o;0c)uA-f?oQ`*5*mgZuGWqD0%s&`xO&#~->I zooy4DeFK<3oZ()xSD(iVm!`j*GMne}@mm1;?~U~2=8AL3_gO?lK3*VL;MH>SWj3u^N zO7APRb&#wr6GrYikTikA9&awuVST^_4tuP=M&g*-6&&`Ma|v2kqxbQ`rM#U2e7yYm zBVxK{V%^3e(BKM-+7=)GBW-3mFZ#8=el@TYq@tR)X`xvp4#h=?oB zZ@yj2J`1*syPm3dx(&7y*JOKDlTUwGSz+172K)~F*`uCb(5F3A$PG_iX7+8GOSH@T zsvKGayJ4*QOF9*8_AKSFT(qZ{fIIjnPMU%GpD0p?roNt-?O-$BIH zocIo>_o#vG14+NhI6sEQt)fya%>9TsclM2QbB}d{uYCA5$cfJD0w1{V(%7q1<4VM( zSEKjuT?zwQJUDdzB0Ja>FEVdDGJ6&I1_dimG;(hL-048=q9MDr-7C0n;)g4hA>$bB zMZK;o$-!3zDzrUaZtFIKm9ZiVEuWHP#>)GBjM&`|R-iO!=UuVGGSnavYJ`m4g6&PO+dZ8Ul zw5y8MFNlP8hTVj1r^B@SYyc~@YPOOMRz$pMqV2O$8J9V%i+5b=vwCdjunxssnyd1f z?C-J~292n=sBsCX4fbF0DhB3M{X~fl3lo@FTdsX&|M)5hgtMYpHPOdo-?|EvY<8`nHhjrI>OY!neV5QE%Epd_2 zej=_=a_zpi~}KZhyynHixyhpGugtB*~Plx`xmTV(##X+pPz=lXeU@g^)dvG%C7p zFwss}cCPo_MRG7Pxw3T!kJm%vr~GTBhLa5*)|2L4$9HqZa^6>h>*? zJt-ZceRACeYo(b(p}TsUnpVj;!53;aZ@F}w$4vht{d(%Xi_?V0)8)sqwf1vZS9Im? z2R57!QISjQta zY2F%1zA40d@>ZnmMlHk!BWcLxpPI$C=>GV$toJcPYvD!ZKn6)1ZoUdgprk- zE1Ef(iIzg|>>#&&7a`7F3WnN3J;A!2q4_#~GoxKv+z?P~{|07g*I3U4nRbwa0-7dd z-exjWZa;0c*dDJzyW;5Gc>`cb9<-AkKha|vajhhAqDE@|1&Gwe)27RZ!jP1UL~gUc zEl0%pQRD7df5?GI)vR)BRNl1SqVp` z5OFr=X}4i+AHbuw!H)~O-+{TlArg}MuQ6v4~KK{{BrS(iW zq^%t{r}I57px$#JrRQ--JsH_Mr}xrTBH9&Kc7;kb2EZyfFirKoA56B&aT#siTqnf} zD`VlghF6*$AVBBv-VIiSa7dptwXF3l@xsDbd6BEYq8q;$$8P>`GF+GtL`;0ABtbD8*^U4j5OYG zIpR$Bvyjj0{p&05Z;6J5O6B2%>*L6NAFIxq)%~!>GY)H(BK3ej2k4gh-Y>k*c|o*K z50;7$SA#{e;n5?L?Q}Ca8q<64C}Z;4q^|EG^-uTZu#Vomu)ydF3}{(XnB3{Udl}o$ zE0*r&!@^rH?%HeVL`W0aGIhmi&E(@eR&i#g)K$p|5Cz36x5}2Vfv!udHT~+CWv*c2 zZ_RxV!9Z2Y_dDLywg|??KkIVqVN#^=LK*2E617R7oqNAedv}P*I{9`l#~oo3c2Q6> zFL;$YXe)1ae!&I0XF`TdaNb0oO<84wJNq;@L&xqcTp-PpZUwein|QXKMz$hZIsP|| zZ(gW@IaW0Ny}>0IlB5R{N8Jk{&kL;5?n#GY-hen~*%*7#bXZJlS!0|0OUNf~th|j2 zj_EXa0vi2)n~>%(4PsL4q>|-qW*QV-e7N~>CFJRcz0?=xc2ouJK?ZGH7cC?md%S!| zdiy0KAOc;UvU9Uiq2IM`7piLd5OMjeHEHYi+Jfz*ZJkF%NI+CY&>yWqhA*AuN^8UxA zRxW~!WARRXU{ft5_A7m_n03Cz^!r^KsR;)lh6>6`W-ZQ!lv`KuuxE6S7$VM;EN^&T z14*GcBJ#FE{t{SJIvQ{d#xcpGs=t!XjdD#W=az&!j9bwQa?n7ZZ437l67BoaXF^@F zVZ@4Az0)V!@L+*1Sf@jDqgP`9x%}dY|oeO9$fw!`W+O1*J(8QbeEOU_NB|| zh!oIHZuVF=76N|FDuZ!ZPcD$gOT8`zhF*f?QPiEar(zD20d=qLHJ|F%m5B57R%jR` z!D3OkY4IgTXCo;7hlYF@-m{Vs7uz3NodX@qZXV6GKeZBK(knGbruaG2xcrzSwc#^? z`I4N+I<*jr_l8vME|}Y!h;#Mjmn4il1lm(?EFZYz7SJv9d0?DNo-SFXb#raz1cJk5 z8J&~jU%`5pF+gkb;gQVzE?AYcM#~*yEq}tg!c~zLFq;ZXO)Rfelg5kB#q`y-gO#Wx zt0!OXeKBNYcJH_y3z@W+UZ#Jda}<;oc@n=Zl@n8e%$<1d`oz%3M7y$0o$>C3v5@V8 zGi`5Qr3({vm6E*$5k&l8SucwYT*z0s2M$lWr9TQr%u{Rh$Xy?ZxT3#HMarDzpdEKG z)3e(cSaWu~3tm-4HuP9`7PLQLaB?5?dy>9W+_Gh0`&poS!3;*bs_3oCphjcp_k+5z zP0JytUhQdOAL+^zCO3;t7G`|d4nwk~^9|#L`Jk<3b^nq&Gl8o^GOkT|EP?=Rhc4DUDp$ z3$nL!iCJkmy^D#sZgc4CSk49x>#>F8fvepi z94-zWGjFgJllEeoBt0KKD+Qj_Q`2%1lw_U7pN3wLEcxe&5QX!HkVjW%DOaV&&vhd2YB*x??7C{ zH)YHakte%HtjMcQ5xwT>Ds$&6`)Py0{_O1(6KcC5Ag}! zOzlv(p@aE4OUTog%K9Ap%^m1gIE_{ct&1nxMLqm$s~m%XrS9A#`z94a?zM5uuh-j0 z#Mv1I$2RO*0CkIN*}AO35ujZ*=G+p;-9%iraqXcQ`_6#pGp-eOegVugtnF95V>7!J zS-!uYy>2jq!#e3<5%^m#81HJO$vf^#GUa5Rb$plZ<7&4Y?tmC|EMOY3^Hvi)y)T%U4@b5=6LO%HkpX; z=e@{ibABU4LES53l?ADwJ#;T`zsGzcu997P^NzVE^xJtr|M=66P*dhn9?nxb67hpe zFLqqJ00}!b;n}9y`;~#Y*t54vS+9w>LTkl|dmYz7{Jv<+pZqWcYK*s?RfW$b*hGEqRd`>@^v#?Gul&M z?G^dW6l@<%vI<%XK2|n9USpH%PQ;ZN5(&qKJ9AhoqE2q`&4aZzO~bZu`6wnMr_2i6 zUU3w(Gv`*ncozs6EW5A1*AO?RR;<4W*;`}(>>TzYYaVXv?#&=y&DFDzg#1e1t+!DcUCBF=yI)F40$ zs<@08?;Eur?t<-E?k|)3sS4)5VMt7@krUXy&RueG8i`|FSo{1pVC#zZz?YsSUcdA_p6F9@L zAX&Y-50n9!GhR7na*4PqA;+43elK|bL~&R07<6CbC?%jWa=vI^PpaT}rK_?4a?>Y0u<_op=fG z$ES|bd(Z3~RObW*_c{sF|A}OA^5OLB0Dr>v@vZy3Bib1fHACN3^@p87X}QSWeWycW z-#T+d&!jd)T=8yI!ORnoTb^9jhzvdlYfe$uTNA}6GsR%m+ry7UwIPPC@T#`AJqfNA z+1;!!pD>>BTyZ1dQ6x~#5X;!Nu_E(f$We|)Po(f1E3Dm zlyW^WkBF=H+*?|cGZJj`#NT@HpWDptz>a{XP_R;vE0okV&LOER-t@Q z?DaftA})JXWqfpyH;3haVxOfmz296k*Vba2G85+y9n*%$h<63;;5JgzV_=RI82TJv zW@<{bOGdYU*!12VO2lc7-JU2_fNM{N7+msrLc|&Bqqb+(!fH_e-bO8EMlP(Dz57?~ z+SZ$hE1pj3@w;m!BrY}cp0exafbG)htK*L`YiQ2I5-(l$5YT>DxF*~C5;We&IQ2|% z7UTK&$a}38K?LrymG0KGc^mY5^mIv8oLl5L?s<3(=J#5ab>`cW ziMZ}qp2@obDGf!Hg(Jy5q~4Ulu%^`SKc{6R&rbW`SO zu0A*>yQUY6Sh?f;QU1<1A>iZY1ohOtN3^e8ZCDe!2O7U~ZTf-N&Tk>*=4+%j#4RG? z+Iv?u&{k^PE@NU##Pzmy7n+~029s6e`s)PSL!9@G9I|bS6A{Oy z>&<&s3VE$^bv93;dNahibFbXd;Y=a=WRh*-s2wm8ncKH_tG@$S@|1?;_ZJZ%+81qV zT-UtWai02)eHwD&`yUnHTPPBvB^q{csjL1PuC|)k^ zntG*%f_^W)-d}GqSgBBO9-jEfi)hz8Sd}z)8I&s-QNd>xb&CLMYvb0qB{B8d)ni#w zrD@$kDRF?2;$eu%N^2AAJDLWJ=bGsghqr~b@p{7fm!0FG@$~s=%ZBe`Vl7^*W^u0u zHCS1d)1_8Tf%__LH(i>1xSVKL&C)&`up5Hp#>?bL<+d={awc|^pF7Kei0}2CH`2_v z5&E4RWgpaU5HKJAe6HQ~u|!;{t@F-%S{WjCE~g*gU+_z50!Jt znkC6ghIRt&_o?2#qx6aR;_ld`!K-$|0+iCVp;aR!*Zd80ch3}IO35eO)eQ+FkASwu zjL`WZIdE~xE`Hb|W}#~EE!tPF_z;w8-||JyNPy>W8=l=WVYWQimezJ$=>arKR*9Wc zy>k_8i-n3?@2McRkHvAR1%^(L&YCU;x4I7F{UECT)%dPqjOVvDt`+Iv0x3mIdl0t- zMy#Tj%<`-XrrJ9&`^xBurq_^=uIFp*k%5k-g*LB?J1s`E>*ub2Gx#FZBSqVko-Y~z zPw$oImz+MN&rG7LZFC-u~!xMqDf!q9zTC1nsBLpJX$k!6Ff-et!phM?g9f^ z>Uhz^;oU68^U5sVprNovlpneqduldRn(41~5*HnNNyIys9^5}FX$z#DL$247T-|}1 zczx`&Vy4opkG}A-+!nH3`52o(V+VLPxGOv0=IiY_M0?*r%gmIiU^~lUh5D#;cm}Sz zcr;>3F4M6?Jr|DXE~*JE6)OfSTr2_GJpOTqcGiq*_M5fZZruP;P|(f)@$!CPdqj_Y z=>g3AeiHTEXp}NUV5L{@af5fkba}AE-=gEJD58CS@r)Y= zq8uX5=-AgrO4|ZDHpVVx*1{ARZyD+C(F=zWam90I*Lb&S(6O9pIvrMS0_~<|-f{LL zB2LS1H^aaT(pipiZhx<8fPXiqd$-*l`9xf~?nU~<LJ&naV{sd+L=A*J6hf@uU8> zQ>L692Emj$;!gENsJL#a-|X{d;}Rk+p8hyphYhZkY{*l$ck_kxI5*b@$-r4jB+)5?UKr19*Pn{5=1!}PBR9ldR0ItA&`FWT^Z2(v&JxlFNZ z>OTN%&j@**YkeFFR=)hxMM@iqc42SslDoa`f$iZJq?F5G3f6XN7LV=A)N7^vME5j^ z$HVF$`kL~06NSYzcZ^GQx;)X&3u(TvyebM%KT4|Z?%4~d$=2?dTzwI~TF}~$Hv@ii zgXiMu;U7SMyTDx}Tt@IlpeOI+Pj9%(P%JSKk#I>rCsz*-ez>Z4pqKAFa~B^!p1D_` zXMl&3pP$n_et2s~Kc0(^w|{_Npi2N~hf4}>hf6{eutg z+8~Gj=&vk23=vs(3BKUF@P35t$v1+ZdhqG^Y=!_e8-B~-?pXyWf#A0syha2!3VzGM zrrDGvBsTn5!&}EelLbH4@S9BnJQKl>HQaeqJB`uy^4s3kxFdWM=Cu4ak=?LHz^^fM zogM8;#PrWCh(AoQZ`ydEZ<5tZI;b;C|WnKKcd92P3?u!iv9Ft=x`9t%f$9NgswaK0rVqX7LvQ-fhd%U$1N>?S`Th&s4nZy{F!p(b z&xRm`xR9Xl5=2F~q~Nz>_|z0yqD?spqSPq>Vw%tG6fWuP>Ekk!A1><3rzj9P@TmcC zatd$r83cgj03q*0*@1`}NVg#6@8aa?hNpIFk88%>_xIGnD`*@-t1}xZMui7L0?yZBfQ;|37g1lgE-=(Qp0z zGAacAiV}ZC7=O7EPK>KRc8QJ(LXx;dU83J06ZtcgpL~+yiv3leAk%umO!aaK;8TNX zb3@@kFNhQuE`%$hI9GfnpBfGCgo};(VkKPg)k?^sS3($JGO9$w<1-CvJT&s{;%O%% z{Ep&h6RZGk{ofYwfCd3fXXyU~7=Y8=4YTV23&S7&(M3YIR7=Myn{MpmIQ)R5(BwDl ze_kMT{hOw~EBLOB?`nJ@5FnoanN|(cQ^6z{3SntsJ>>6jYQBP{_DKk>cUv5ipO>6@}bD zFVtTod3uRH1aG!D$Ru4yUzZ}31GGS@5oh{}Eb{d4 z`jI7G@ed0UD*AJ~pA{n1Wbo`4+4wfX#GQUBxDJDpVS*5&;^9&lSl?f01u$T(rAd&5 zO;NDcQYYv)zF63%K|iVSaQL*ki9^xy2Q|VM_^Hp=Tw#qsPlS)IFcuWFQ(Gx6X?@K`8Js7Sf>ZEr8TKA zT~XGw7AZI>4}m8?m89m;D*sfH3Kbgrlk~qJ`^QO&8V5FhX-cw(*+x>56MgkpQ&J+$ z;Hw86>d)EuHj2dl?vzA33Mq*u@q?6f5&B7;fWxPhB!(%8=Jvgu_$Ma?lalCdl8-5g z=Kd>EQYt-&e<>y15P0%aDJhp$`KMA+rO?=)r2ns^q^Wcw671Pbr?38MN@_1bH}~bH z5cTJ5e4CO)|L&ATI|?a@Ch>!mqz3(@l;H3wC5d86qPhJ&DT&^`{g{$y?!O`>>CuDu zmr|0Uz>}X!N!GN=Kb4XO3yu9_DTx;@BY329^!B5-soRnlZag1&Cik1i>?8|zqr@jz zS$+B_N4OouHH9rz8Q^1QIv#chcZsU;g4$euQA0no!r(aVjX z3>G}FQy1vqz6J*#^@FErX|6Opy3_L@%r;b5@`I1U%kQ1xmM{K<_kHnZ3ts%U>IwZ4 zo`2MpmfrVuJKxh2Y)<@OBG8{W3P#SZ7sP@n@BzvY zramFnv~XIIDu@2KU-0P#6fxib03m=I@UaS6yay-5FB&0i1_>YmB!C2v01`j~NB{{S z0VIF~{v`s!XXAg#JeoxUNB{{S0VIF~kN^@u0!RP}AOR$R1dsp{Kmter2_OL^fCP}h zzeeEym(NM?n~eWj2%%vlfCP{L5hy_F#A6P3_FShkN^@u0!RP}AOR$R1dsp{Kmter2_OL^fCP{L z5^41!YGc2GfV3 zaNvrp;8R?<2;q5B zH+SwHYu?IXo2&01*}T64kBA36y4I#HgTpqIdT$Z0GlRpnbb7yI*s9Ttc;@R3S-m@Q z*hU)9ZMe@$DMlSfaIs z!`8P8f6lqo9mK0@Dzs&mGUDTnqbEgWLE}!d`#g>D0M{1q(gyDB!H5@IZQodK53Y^w z;T?JmE=)65AB%4uN5p!uZz6L|4M98f&Eu;NM}v07{W1~DbVmE>tYqceZ9!?CoZq6= z>)=9tM0C_rMMnF<&}F+UF-y`?8S#4a={eqapu4RNF2*em;jqo- z7}k2~)-#PS`)zgJ=no)n7rFTC1`wOLx1RmH{T?FL^l3eGexEkbpG;%VZV%5v4;7$(f#U1+ZF6AqD)kr1|HA~Qn5my9e zgBVwwE5ViIN^zyRGF(}1E3O>3HMb47EsyF3K7c7|3Y@8_^ueA!IM9b_^udunOs5Y{ z^ud`vxX=ez`oNKn2kks_xp<841u>0I#?* zR4|;V6ZC;_ppJmhiCPTrIPke}C7AEa=o{#1Z6_m~)%=w(y0o+eCCbB*WNIL&@zwOfk$UQdL&9bx&&SM zLq1~Pdh{_1ec~hfrAJ)oM@!()uAFPJD-ge557n=A<$Q}>k@!1Zp+n}vM^}CnGLqlA z(vpy&=Pu0ImWRy6j~@LfWTd|Js0HH${b*^(Txzi^(toEb^f+Dq=*o}AN#ezeq;t1Wh=&EM@xYKvWI`&V7zQKI6o=>3O6pDVwTPZhw*7-lOY z-SWpAC{+IN?|bk6;m!ZyO<_CVJO2mOKP3{{`BTb&LFxaBU12|k=N};x-X}c&=>ESd z|EKJH?dPwy`>Wa$w)6G*YyW@MYoVQA)m}^6`ERu=^y}+$OZ)Y+_X+L%tlnR}|G(8P zz57Jz{$TBdO)|mCX*UaAd7pl+{q;*c(-k}+0VIF~ zkN^_+|B8TM?R@)#we!;w|8MnO;AS+vW$^taK0xTEZ7h^5Kl*F+qZ=5xuqYAUE-X5P zuknlokigFq5X|UZ^o$mKAV)t!*vSYdCHV+!-w)@lfCP{L5BCSsa79+|DK1=u@W=9vxT0Jccs&kYhuN_;SJaM4)Og7no2UU-jo+MqB&S_)m!>8` zYwnWnQtomNe4}u&!90Grn4RYrhi~8GxogAS@E?b*opHj^-64&`R_kc!FjF^_!`5`0 zlo9Z_HIInJdX{X6?Z;s&U%PWFzd8~Wdfu=v={uE(^^DJ?oX9%LVQZ~;KgGPKEQhTt zyVT2SHKVP*H$3cwnKp>unsv>ZQ_Ep@ei@)=KcxrJHY{5_(5<%uh{tp(ajjs%g+k%v z$+lyN*yv<)Qtwy0Ic&Z8le-)d2Pf1!ue|MC`#TZqM+6mhPO^kHk1qAfUG{>*?l@cN z(AD7^iP)sfYuYQ35gc}>>v|VfiCBQ=H`5b%%lq+o)C_NjN&{84r9#@hIC8sbr(IkXDlHyUTzkMr$yhW{n^GAQ9 z;Dx}J1E2cLnlStY)||cyXlfPhD;=!VdV$x1furM_jF}=CGf}~qg)tp8qM|>yyY(}> zaf0T)oHT#Z22IgjoX125%q6ar6SW!M%paA zz~Is($lxlH!978%lfg9-j4qWx-?C5O3>jx5h&;$fyl)2k3;blT#mHcbQNqC%;YxfO zX2FZ|w8bAsV<>TW?MH`y6pa#pE*eE(elc@P7>%F3_3NT>HFShTBcHw^Y2?pG;{!o+ zUq$1ev+->-O8?!_NIMGANR#+MH0IK`+=By;$vQ?{=@v($D2YZ?3LlVFuxCt&;+SIMq4h_6@TKWF3HP?G$+^AhbSV^pi4!!>7C? ziFt|6ecwxre{yCpd5JD-KjtNx`>)7LEP4?CQeLtZc=A(uX)LYsPvs>ip|L+n|4-zl zzh1bn{FsuWenm=JOEdU7CH*-Y-=-w7zdI$-jzUVJN&FxsZG?VO;c)nrlEhk^l3H50 zZv#L6t%3=%%fDMNec=F;nCQpvkBNz<|7~J2qG)P@vWfTQk}g=x#lBZI?VtzrFQuoQ z0)KugJsqP}el9(If#s(P*(*Y0El*Eh7$fQF3%-KlNx=Jy0`;@v33&6USrSmNN>F}q zB0CDBq2X}x307A8uu!t&CQglq_ePE!$u))j7a3q;XF47NkO%();GZA-bAo^F@Q;4a z75)j|^Mq@%2QnWla9EW&t!#XE=TJc(?UDVGDXx7BM@2NS1osBQw&1_>DDnl=pBh2I zZp>d_^1pC^nOXEE*2kGeSG&J%W+l?|@h{D+^8$Z}y>-#ipAG$_dcxt;@-N=v<^SuQ5}0euP6=FnOsW4?dV)kC`1`NgDWSLAKc**|`?u*y zu}aAM+B;{a56r{q!LIrMz@V;K@(rrE|2(Kb4nm3XT0^dFj9PA%vob zilQGKDS9yxJhxKxMi)gFy%fC_&->Bm6*62I_`pQ)L5Hn~u!@B>T$swgcV-s)kN17= zwebCxo`v?lcmH3Nf3IEP`(L;J_3N+i6Uv2Wq5OO2AKmv?<=?X_eE&!73o5rC%q;r* zE##vyHiVeqPuQ$5f`qSsBo~2PMG+7$R1Wb# z5ftz$Ggc`_dwFYFN(Q>QJW)I_%PWr*Nj$3U(hf5#Ej7zbE%WHUOuN*qv^&c(EzKj# z|L@K0jIt}t16e}pGdr^TAIs}|1^AbsF79=J=pg_B2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00QMH zaNn5vR<%E8o-=EF7Pt9WEX}7or#RysK|GC~@N`jh6-9R{m}QoeGkTEk?CXqYR#t9q~w&#|$?T%P_4gF8C#Wxu}W9MsQl(fI2@2{W!#kES>FQb&pMn7@L zu2qj8@YS{z)fHRyLH@IzziyneW&fd8wwBp-UDd2(^-~#dDz>1%lY3nrdQ91J^tT5F zH2rY4R^8%8WzR!P7b>=p#~p{d3uo4zUwcwCcv+{SuRSOR|#o^XB$b7T@Emq@CFRbmz~9|Lto1PQ;xz zY|N%18%|mMec^YC&3}CE!F8W^(5mB``nEfgRa@Dz$JV9ZmUZEZ&Eg+XsLbfG6PSS)MA;#gyQCeNi; zDrrYQ5I@`bX!Y4)?KtFP)L!D5g^mUv=F9w;KMP=iEQnQMRar2r#;UUrJ5Qw;XeiET z%dZth4^i|KMK4kG7DXRX^c6)vQS=wZ08v~git9x&P!u;%Vdr_;(0mPTT}N#opGZ%{ zalj{u2ellrJSB))Or~cnh)gDfyYy2CZ9%oGMtPasmJ?F@d9yJrw8drwR1Kd z@jRdQF&{ohY%IKhHiFNe1=;yr^$DFrN{A+!qDeKP2{4Jq>KToGjyNY8Klf-{Nsx=E zHbvCNh{&o%w3()IULPONh>Ww)Ss!cBh#1X721kU_Ryq_~zwW6j-%#2~hvMhWP{fjH zZ-ipDWc)otky$e0*rj7ue#vw&A~IVt0iF>_fR2;CLK!1g@$71R$qG4E8#+))tK$%U(!2cL6@LF`M-nE zh01wqUx?s1m) zxaHNK-jDm%J^u1~u8&h*{mJ%IS;y7ma^K3%tF*7v$0=>Q3w?cM9asGJiN~3|chWD( z)OXJG+vxpM{qb{c^=Y|pi>oi~e!X8c%pKzIwdMa7@0toW5P$##AOL|&NAU70$06$QKG+Gzv$4PV+#QYlwLqRqL+#z zTKzyy{1qZSNIxjmkHE_Ek$s@?k$ng4!@Xl^eK$nWhxdm)w)%&E`fphEtq9EhBlkj| zu6AdkPkPQd1%3QTAHtvWaeJ#lSAX5B2YqPW{NLbJ@4iQ$oF_&dX|rZru=d$*>)`f} z-k#r0v9+{bJ9G3qSJUeveN!Wz>Z?^JwEMd0V@FdJTSC<7rYYNgRcuM02l^#^bK2F~ z(y7Jb&Mg#MlNsw@k8C=DI$zgx@>O3Q)T)!4ZJnI|z#r6l(UOIM*Z3&5R#P7D{p^E7 zU9C?IeBkpZHc_Li+FjSZo-bAJ@%?GhEw{Q_|I)J2-i4c~^^m(Ce)@oe#y-9{!Vz>x z|JXUWTS{WD#PpohL~_tRdA?rz?g((Xek-r^SG6sP&SKvaLiBA@1E(Sf`5%)K}TwzjZPKsgRakx4^yT2 zXUE6VJU^}VGd??ZeQ2(Kq$9plqJDsD=ksVJ@rn7ub7Nf~h8G`vW;nHj;yj;HXSyv- zN3Bfpg%9piMT9H9BjBi|B`8QskhREH1LFDOb4OfscEosIpSn1AT;qUHKm9%DWAh>v zcDI1U*Het+LJf=iijMuLaD9ovPpl@_GODUY>FXAy(0BOSU0-7mUuV(2dtm25YCqCn zTCnq#G{*wIO3ZY%C?vmFAV7=zVnI9?@$qQ!lG(XiTyg%xDwaI5_Wsuc}^B^yMg&wv?SH)HoJ4UfBid3kwCchdzM^^s} zi9V{nRb}Sth877mrq%O2?F(s*w)H6dSZ%t1Mc(S%Dl{U;urwfnMr#PP^ ziUU&i^eGys=gjuhr|X=_TT>62W`~%SSU+3V787`R_0m2C{qQxbhAzBCJ{^rs{dD4mjogvlxCPMRm5NX6Mxk`<>U@12swuPBXE zl5j7NQ&OQwVrf>C$0=!n8cC^6Nsoyp6?IBltq)dVrzATcL!Uh`KR(v@2%APewldG zg$mPeG6%9ivZ!;i(@HbMXY+v%S?>f6%pFKauD zqus_rtOd8f4aYlTT(_Ax_x2LS-+1BzYR>r%O_RqvRk>@ya=LBAGXKy4RR+>cEWZ5x z`$3KM+eXCgICE=al41+X?3?)6l*Wp!DeDp*HgSaZJ(eaP-Otvqx=FExzVon8pYA^@ zw#J_qbU!vvzjZ_VwtWXZ|C?fqm^W^9jW52SFVnpL<-@_J+H0-jPi?LGQG**5Ta{)L zy50Zd&D1%6rOCAH-dc6De~%vQmGlAKlHt$eHx8*eO|dnLpZIp#R@V(LT1?w^pjnS+ z6kFAo?_3+e=*u+C9(C;d<&`_N)-3|IzHr^9b&4%u*i``!O}<94#Vzgg>toX$uCeb} z_u#=MkJ9ZRo@zC>;K{*?t`F+E^RQo-8h-Y`!DB0_^Cv%Q_Uxy-wd$5v&U$_MYfie!!=cTA9k#7jY_XrV z>Ak=6vs!hFX{*L;e7ByGcHp&@C;EmzM{3u6_V|9^eOh&5(wKifJ94>_c5?kqx1}DX z&KrL^FZ3S%u~yw|_Uzi%H={2c)hv8I`h_2A(U*u?$4^Xqr9i80Ixe^Cj13fd&8@$W z`}Dg-^!2CD>)ktIO^#L_zxKwM*j<#U(3>B5f5M)BsrB{$ynV-S8?@@?-NwzlCFOa= zR(Im*;Lq|;QgyYpo!N6CuGaCtj#%kmQ?b>5_4S$K7c`>k@JTaT?Y>#7ZqdKf#_#*l z_ps`Y51;+}$Qb&@)lC_@d>%TXRVTEZlCWV3S=OBzJJbG|KYcrD+${Ft@@rhJ8)Q3L z{oR(TBi>nD{ZsntRjc}ccDygkmC%;MGL}4j?`4XuR_2NM>*fSd>pqbS9t`+UYu)nG z>Ek|I@UvoTc<=0n&;H(qs-GNEu-fA4Jn`h`^VoI&zJ4$1#@n)9TsHn!t-8^!wcpQrnN~sVy;FW^8TB=-^A``l zRcDtg@+Mae8dvKWu|!V(r{)KX-lK)QHvh>t_qdi~BepIrG4n;mR`2C|oSWypqu5&H z*J}7$L)X}G{RgjGIHxXEKXvH-qz-hjwQS#KU9E{VwXtJfT)*i|_&pR_cKUOzGw!F> zTZc{QI{tuG9qYK;e|~>DzN1Ig%HRF(Qp(uxPtQHGv5{6CXFWdmrPS|f-e2_{ynTL8 zs($6_PpUObaCOdYSqWFnrq)vieEsp{e`wy9^~%}qvsSB)?w)wx4X5br5VI#ezRy2n zD6~dNZz#hTY1L7Vho=mG=rkQ#>ki*=W9~<^m^MzW(d0hYU1MS%_`SofAE@(~Z9Cc| z_OC(adxkIn;@}-x>-v8`7VZqYk;Z=DnujOf^b&QRw#N7C4sEsSxX?6zy~HMXkE=>5MT|hSCWspjoxZ=a+UNmK*nPYWt?E^G2`EeBmZ1-3=yW z;;NlH>(JNt5^R}=a{qC$#GdeUVFv^jFFeSL+H~~8!p&> z>%IX*?HA6E{xm6u=;)_5Y1Iwxy*G4ChvRf+YX4~W5u0bw*n5)ySp9vLRvq=j zD|h}AKSN3TamSG3QSUdR6ZT7de%ohHY1NS{)~xF|c$$*-@8SVJ{`4E2T${Yo?uVo| zn`+hd{>cs5)9zks9eSW@?cdrF%Ns+doXn5Xztvc!TWY(+^yGGlJzbx*&(%I_Z(HQc zXhrX)(}uNW?O1!(fnCNfXC2uUtP{JEr7;`p%(}32b``stb!7_c#=5g>7-QG69;_$p z#d@Y*FNkLj1~$7l`66QOp%Zp(y5wV!kLAh+?5A?iR&8qPSNS zPEp(^iu*NQdIp`xJ>h)iOdc%hP%8Q>6dprsS2Q-q1@vPqmGR%<^=e z+ZE}5O*Kmb$<*BOYO=o2C6sX-4Pd-l#jEKzgbe`K4N#u#< zA)BX$(xH^?K1HPnB}zJ!vfZahG8D07qK#0@mdttXQzWxw=p45_zI|$mXeqbSU+_9ZG_9D3RU_MJ$E~D z#k72$S{o6W?_iSuSCB2R6NP|Whw*fSKFJjH6ioRvSG+8Gg<<*A8hL=t(TdC2Ce zy>uu|y&Xyi=}?+^GZe98E;B+gTQc#Up~x&5i}rhb`6Y9?5s}%FY3>=3#FC+T$S#?V z(xJ5QW+)<0R~Vs~{lY` zBiIW0!8m1Oc6ZaCyKl?ZJ6e^ufS#A~?ic-)uK@B?zMkId%`8uPz5CW%@u1(*3Fvt# zT`Ro0q6LtriWV>1cxHLh>)p3y8x5_>TR_iCdH0L{%2xn+Dql};^=6hQz21H6t$5IH z=>+t=l&%$CUC{!_Q$>rHZ9L?uY;I<){wr5~T=%V6yr{1j0X;7jGa5!Is{ry;R=J98 zXO<_u-hErKQDU^>1oXTVSC9RbLjZZI9Cj3o?BcSJ{ zVn)L#Wfef4$|_f}?acC|*Sl{kHcE_EoPeH};_9)#atI(#l_L*kQJCdPuXo>?^^5w7 z5zzBeF{5FWvI-ziWtFSgc4m3f>)p2%8zn|7PC(B~arM|=IRucW%8>`NC@M>yDoY$@ zUX{IGcXZ!Y_PGCF;?wi;|1#f;b)Lx6#gRF)Jn8lB+lym%mwuFbUM~HaUfeT8o-U63 zndM2Zci&zdv%B=8)bn!b&-CJ+A@X!_8#n7cY(9BUg6}eBfA3SxH3oe<0zVLd zKqV8vaaqX{f^Z-J0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_0D%e@xX;gGRR?wEIkU!Rahs3D(tNseiZk93#M9^rPZvd3QFNz*S!Ovo zqX+rUzRq}NWo_wsKYCu!WjS@UA!^paJ{x{a8@%APWATH3O56R!=uTC4e`0LCy zm_UM`)B?jSM{HL=NBjw6>ip)fuDEf{-HI)Ce9X9|4|Lb6 zTc9OFB%SPE0Tl459w#)W+q0XOr`>kQQ zH@G^#_M?~+t!GoUz3Tw~d&Io!ZENZ5thhRl|9J80x&5g6?-Q3luzf87BtLJvVMwB@ z^+ONut-C2kv9-A6;eKbH{e#Aic>ar<-)^Nn8|Jx5n9C%!-PHy&D#x-N-6Y842?_c&n6y+u) z>GkVR{NSq2Nqf7)^(zT$%vEQCKDt@4HM?U<#@3M&wCdJ}s`L(h@J`x0qRGbl2l-L! z17Tkuzq6`VoieEH*WY#jh4w~|ym9fTKTbg>rTF|lP$YpD&I^yG1|90s? zQ}}7MB5=46+Ogx$WVsCm~wVu~o~zr$+l|)oruK?0Wmm_f-8t=a?f~ zf2UEd^Sv(meOKpgecFH5>cbW^?+3rTZqsx+*y2Kd{kLQNEw0XQ4w*SMB#V|qLI2$e zkvpimn(vAm`cKoUTQ_`g>57$~P@30I*>Nm*HC2E9SdCEw^0ext4?6u7_i+`fz9Mea z-3P@%bkFoVzq@RrtM$pJeqG$3R%+~$*t=^!M=>_q-|pJw$L@Dk#~tePSHgB$pf<~ zpFX~qT5tNjcgT!MuGZ^rA9iij48;~1^yG8b+)YPQ<0Bzg^l106R-L@E{o)4~e@fM} z_HFoM>n&8hpy0h1AG+1my7RD(x!Y?hwtB6;y=VP%SJ1pWZoYHh=<8h71-T=Ren%R$ zvQ})nKVdqJ{dvOMOKyAKRsC1X*4IxjP;9k39a?{K?;^_0g7ts4P72VfTQy&_dTTl@ zrik^chdddRNfV3xW%>5}4X)Nlhuu8+4m!7lx9Z>FlNEG!Xj<#=Z^1A3*QygAm^bI@ z-cAbm!<$}QR(OW0KkC+VK$UN_>ZI`Z-;CbUk^+7v=)n5zgK6x+i+$2>bxkaB<{iiC z-X@mAs+;rof3}Xs9>2Hip-+F;TE`#wdElF$Uq`JU|7LF9L#fm{X=>ieUB|WR=7qPO zdT#Vs%41a5TTaxSM$4xA53SLYAi z{L+LE+R@m-KOH)H?MKx5Xw2e&mVE7M-TaNKS5~pm`rWwq$gepOiY+1S;U-@Ucd@ik zdd>Rw<3FkO%{TqFsmVw>{~dVjLnWcQtMg{*;WvDB0}Z)&SEqNLuSb!8af>4%Z-?E^ zZ=rX(!YbWT+a;zaw@d8l|6F7`=0&4eq=wf1MFw^3p>buWxugQ?00sU9btd4 zKiN@sjQz!qvlHwjJH`HHr`bR3Uv{R4#oEJa?crnX;cM;TXYJu{?Ga$@5oon%@?08S zNjv(1_}R`!tIrN=mxg?d8d*HE(6yHj^JRX_p9Qc$7R0Kssw|jQW7Sy*tHDB97z<}L zSp=)aYO^}5F002PS$)=kHDpmNn#HhK)`-Qi#;gfz%9^ow)||Cq39KbcWJ#^zl>h=K>v(7cK$s){056xBpgT@)drs3D3_QG|&iTog4$5h03NqNpv3I-;m6 zih81m6h(beG!R8YQACL%S`;y&h!sU6QN)R&u_&5|qNymFi6UMU%|+2d6bYheDT+i< zB#EMxC|ZjmSrjRvNEJmJQM46BJ5jV3MF&w_CW^~N(NPpvP+{kJR0@$bv~^uA2l9#Z zL|jbqN#a3_BbE=UPAw+WGZx6F(1x!Sg|^CgAF9mc(`ZkIlhGsfI(w#gfw-Jb57IBC zowMmmo9EL$=EvuVjfEG`Ml4Q0N^%rSu=Ba<4!V9XA);uCXs{7cfJsDF&xrJk>XIT7 zOEQ5a$wgF~BFZo#vT6}+rm39Q$j37x<8t<_k+rB1qj|{Sh)`~l4u#GT?&&JOP(+@F z7@?Tu$o}tL(DNuXsmCw^HMnqUu^bktdpmY@YI@L#gM@P(+@_8=;uxDbh0(nLO3e zep?`)r(2DP%<@#@9%}_+1 z3XD+9@|5HmicFrY+Gk<%dAiGp$ShB-JR_3G6U{?5PjjV1Y3=}wo zo|5!WD`j!!84;P~DaA7)i9FFfWJ8%R9ZIUVLs=jlN}CG}#m=q1^if|4UoB*9XFK_q z^m$-Gmv^o=|7xW6MMm@2UFa(?PU!@7FMV6O)_AopP@G?J`}KBa+Y4=P)<5dYM*w*$ zA4hNXBAXxmb?#el#f5%LC!pu0bgl5}iWWegDq6g3;Z8WqhZvj0o<=rp( zD_;TRseC=X)tgzK^m_NLx8gy+r4!KeQo2@nbwvvxPZcd*w(-pJq}RJ|%QhNXmA8PN zm-6lx{gtl(@>IT_-s%l`x-i+w=BLNwzP+$nqIG!*=y@rx{?Lzi1du21xR!UXW_i-< z-M8f(2l^|UfS#AKwMMIo5V<7mTi6B?pw2VsIM3SJuekA z8b&Fr0P<8;xr%LPmM6X5eOs|nVzlA}^t=>TkNuTH0C}n$c`%E@EKhp9`_`;q)K`pv zo|lRl4WpD*0C_5_T*bCC%adO3zOC3OFJeWmM(RtFx)3;{v zp}uqix~sk|U2DAB+XBdow}s26e{bcLtS`M@bZ__Vr8m=yb4GezF3#xxf1*a7 zE{u1-(DQEyY!>f^K$9W^x~c&@^o?J&n!>kAD`!OCiniGrQi8?Id$jfnz+8z zN6@$4-j8v#1Qh42`>2`SA^ri^^1G|^#j)lQB?KS<0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafK)^c!>b-wYncVxg z$X%Vi69;-NZvi#4i|O9aCEV3H&&cc&y0N#}Ph+zexavb)TmAmhlFjfk2tc3&0riMp zDvs!x;)MMr73o3xLFt_B?CTt##ci~=`E=(LXS^ebr-|34i=u=(yVE(KAHAfYi@0b1 zhNxKw`)v3zZSaEEj>QlDDQ))?qdQgI{fV*l_I`aljB|c}-AAkiM<5?aiF5cn0vy2^ zl<*iww4*ltS6o?MHMQ-ISQ?N1r`T$K-u9YPwO*tLg}Y`Pnfkb5s~xuc@o#MwdIwuo02bZfYHIlXRgV0?T(n^qm2+~$Qncg|L9VTZ>*y0Gs()LMDzhL%^K zbhXZZtwrIZ?<=;t4Uhl2XZp8_t=9Kf#IN@sqE*-Gro1&^;nj*QG<)&vo`Dv{R=>uQ ztuZ4`Y1MV_KKOm=>HXCC$v0NqG5g+)ZPLe%)--qah)R zt>L;Eb()-dL94Fay7$iO`q&hk->K~M8AGj#EwW?&iJNAgc6I*goBpdmSgqK6zxn=f zzxx!$R%gI{3IBc_NQ#Cm$z(yt98f3dq=LDs-&IS zSnt5Do98ID=pk!Aw13)LtFFIo&HPTMPbfB@<5%5!bm?%#7SrVJukuGM*Q#s1oOrzB z&ReMSnaBQG`Al=g7Tf&H!h=Vyb9Me!%C5gw%~jI&jjh|GLyhT*E$Xwkt{n8|21ep~Efmm9&?_4lOzOR0nEpt+O!qj&WLb zWaRP4C`Xc#w(;lV*X}rRn8uE5_E$ltK&`s^qjAfAc{`NMZ~T1jwr%fHzH>JIJ7M$> zT6OTmodYI4+JN@%Io3F?he+LB4c>h!f16faBj?VLjSmb`Y{BmhzbSOwztqi!KVR=~ z<07rv&o_Eb<7zbB(88k?;bwoRqC@!o7=WD3Zw^hTD&?xq45f}ddoMjSRM|T?^J97t4?lR z`ejc#T)qn3^V9oU=UZOy6|~Hn;ZSTfYL5PS!WVy0`tnq2J?RQd^@VBl;Js%Kel}r-tMh%U&b&3X zkdB>6skb(WZcS<#%Ms z9(eyTKgAZelCSBNMMr4Zt}VxY9MeOqu8}aZ+KgV8QT3JYv~76TI>lD)lU|+XSHD`T zu2nzzm#8PdQf!T_2QrnPKB3lEcS$Ym*U8oTvS;VsIFwE)O}f^~Tk}K$v1GJ;w#FfU zt-5a7we2Gc@29;{+cq5B6-cdroPA(Q&)>A_I^A}>I^;P{(;Yst_nQOg>{

*R8gL z`L5Q(hi8oHl&#o8woPvQOF>6MeI)C6_YFI>>X;9&VO3r&pw<&M1+!O|(CY@aZNE5s znyb3SrWG+wN7BJD^^g8nZ3&aTHZ#=P6Fxq+5!?sFfd)NAhQe8J(n$8V%Fa&X|2J(T+NW)ZyX zzU(D`#Mtfp7J8>EtkNyDU1EB2yTqPO?w}oPE>EG07S@($iz^t;smyRXd^35D`iS0w z*rV(*wuC*-ma-?Vz08zYzy1Uwz1dP>+B8oCVPv$&E8?}viI2g>;tx)eaLpOo$Mp_u|1RL(x^(> z(GSGWc0O8tc38Wj<73o_;+ch6nGf@2e$1Z*us{~Xs<5gom{nudSqQ7aLRlCKXEj*_ ztHo-wI;<|M$0AvM)_^r+Q7oFpuvpfJ#j(b$32Vxlv3S;;wO|RXB}-&UtQBj`l35B% zWo_&{m28NBe?nXSsVF`Z#V%3o7R4S>d@hQ;qWD4-Uy9-@QS1}Neo=faif=^mtth?| z#rLB4K@>lV;wMoY5XH};_(c>4Me(aBeiOwZQT#57!=gAMia$j0rznn!;+QD@62);* zoDjuHQJfOR-=a7ziho4$uPDxl!a}y(DheM__=>_$6#k+J5JeyrcAiJ25LrW8*Hv;L zpGZ%{MHHVT9>h3e`C~Px#bkQM0{Il$@U^1QRu{jIDl_>s+LPgA^hmwFR~2^^Y-Y@VK!4kf^wp@=*^WrSjur$En8 zWb)*vo!I5`^t2I?S)PJCBa+Ay%|kX%%cVo9;>}P*o>my4nB}ReXDBjx3e?_u<@5B6 z5s_J*f;}UW$P>*&Hc!t=hf>X(p@=-KG(s`UQ+3Z!Wb#y1yEu~1(<&n(vpj`(MkJ9Z znulzjR!fIc!`q=eCml+tH$xFiW{nYw*^&wK3`J(iShVYC`6ctb5s}%F3HOXhV#&}v zWS7hf(xKG!W+)<0YmHFM@)Y42icFruw7==d=jlZwBC|Zz@{C9#Pc#qNJgt)srM5Ri z5qWya2*oT(cTxE~tv4bv%Try?h$Qkv^N`Kc2I)}hc{3D|r;SD^W_gPA z3`HhSb+q3W$mi*0BO9ZCalhq6gJl!o36MJ$Q6pT z+l+|J^3=#PB8fcFJY@6qnsg{}-V82)I%vphBS3`HhSvDzcP(+@#8=;uxDakVwnLJsw55?s3^q~=vS)N*XMkJ9Znulzj zc1VZP+MA(>Jnb|>G0Ri3XDBjxO42{Jl*ReTh{!BYDV`BY~{lux8X zX>*~W*twOyHeAwo3t8LQPW6k51zp~`Ui%=tq*A+%Dd`pEQ-^U%=cs$>+tRhht960m z{EFMJw=>&bXnV8%QC~g+$W!?^daD=N{OGT9-+C)9^jkUsJujteg;!U!0P*=lD%<`nyyKlV}5Be>gfS#AqwZf|_S^#;f zXz{X*XO<_u-hErP(a@^A1@yd>cfaVbdE$=wcU)cooyp*jqT2+()@>EgM7dDPrp7eV6?S+ks z*5xIj=cT;*LqFaTK%TtgTHd{yu1-+^QsnzciH#R%wmshH6)N?8Svr?SdbY&)|&>Gkg0ij5MZ6(^wQrMPsdD7OEQ*TGlRlolHH#1Rr4!Iy^=;`|Gh&} zyKgVOnO>YT((`h0M*sg4HS%IA`5Q&Fl{GFS&LVMRzKgg)+(LK|cLk zt?_iz`?jULtMkRN<`E?XAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG|AI|Ayxe@~g*`?ttloxKwWdM$4OHM5K9 z-p?i6)j7||>=L@Mx7kl)vlqDPLtR__{?d}o@G=NMpacQ+h+Zm==$Yb#{UsIYLHa@I zoK1IXAD_i-w72Uvd3hs^f^Y;0WXcDRB;eM}Q+ZgAyL&h<4Pb|2)g{ z?bBXWrW(5=md2z1DYnM7{#tZ(U^~UuB>2^!-~Sw_*n%I;z3tnSWV>43=-#2rZpeOt zs#n#X*lOcw#TNd@y_tR^cWKpeKRhz9&d<}R`sA1eM?MKvY_)dz9l4@gC#^d6j(_`% z`~C=xQpf-0@Vja$wwgz7>QQ4qDY)KqNEmu!1^#@aZ=7Sh3D2L3>=3%&O0xBDD? zTC0w}`G;?hyx5OAe`EE6yt))b-K)kudtk^uSLf}gR{efVXR1D$y1GNiO2roW8vpLl z;b5)0VeNepFRe(U&acTm96NfRVyky=_-98lhG^9d5^BzT|J%P6Tf&Wg`x>0=L7jIR z-*(4Ft5zL(WYE?g%kQV^EkEr{9rB@KtN-=t?;QJY(5jI1{Ao&9fD zY(9PF#rE3WQEMHS{zk^N`yQj}Da!8F0d1AE{@l5NvrOD z;<<5(Eo%43xu=JPC~5yZ8B}-6=dE1T1@WIPc$elK&34b6{xY@RIby`UZ?34XRX2zq zy68xwI*P49^~E1voB9NGo^bWGE8l)Zt8TJ3aLgaqb)(4VM}%!yO@~29=(6^kep{(k zH~spKE#1FNrs~7f9`#MEI++a^%;v|GErk{qMh{EqFtw`;HWT%Bj_I+Paj7FFNXt*h^#LM82V_RbMU zUUnTN&3z{Qxbsd@YqX-_#u?q)Q|r)2YPI=olh!)E=h8gLz}*?HNGH&W{>n|IC{N0|+2 zdF1-YmltZ)Ey5rEywO8zsCCs7A1yrAn9Rd}`Xj5yZ?5VYKiKQP`;B6&)9caPX`yz- zW@*`O`-ai?x;l@(il2D?25Q~@>y3Mr14`PV*E%nroH13aPS`jsa@PD58oP0uSsU)| zP4jO0)v?9zhHKSLzFAq2J+J{Cz&9)%d}16;EU4{M^V4e=YSoQj-j(uJDw)TBa{8`O zHE1FGKeeXbgy(M3s+*pC?#LLQ5IRb>L^SwuY!_PRp-=aozwbLa;t-AT^G}7`5~EeO`2E@gH|I2^v2SSn$=44xQ)~gN|C+b6#Yn9>VI;3V zVd5}qz3ctAf3u|0Id#w4$KHMDXIJa127J@U=V3ZC9e(%j<#T&0wulB@9Gj}TR!hsQ zLEV!N&;o67SN~5tO}v(>!&kig?w%~Ib;}Kt8w{O9r@fY^pAWsg3N83hOYed<{m0tv z{1$qrE3DEjwOwL*a=XNyPVS%`Y%Wisix$?FXNxNs&Z*3BI(##Ej{1n+f><`=Yy`_; zBiSgH%SN*?Y%Ckc^4NHGE1SS>W4E)3Y!aKyrm(5(4mOQVXEWGLb|;&~X0v=YhZV59 z*j!e~=CS!~0b9uKX7{jrnUmee?q?6M2iZex5nIe2W{=o2c`l8rq#gZ0{A}l=)n|vb zD>^<#jVPX3=wH+EVZO|d`Lh5P$bwiER+R;_YOFd7VKrDN3uED|CW~OTSZ!8^)n)Zq zB&*LFu!by(MY9+d%Nnsb)|fS6O<6M*&ziFqEP=ITi7bh=Vy#&+OJS+3jh&~G4H581 zY0DoI#S&3GE{dh1ctRA*MDe63o)X2=q7avYe1#~U5yi8jSSgBCqF618=R~na6wiy| z1yQUO#fzd?CyJLuv0fA#M6pp6FN@+8QEU>$tD@K}iY=npDvE8Qcuf?qi{cGYyeW#e zMDeyL-Vw#SqIgdf?~CFCQEV5*hoaaaik+hPNE9DaVdr^T68IY0x~`G~`9yjmE~5A( z@gT+#%fAbw7L(~23*=L1!`F&JTV4Efs?6lmXitWd(IfTxTD>9{m(l4#`X#h_Mb7hS zAM@jL#Kyu4)K=mjR0^S##@qQ^bq8Iymk?1jMfAN9QGiKAR?mp^i{p|avS^D^E~45L z(GNyMRxP5fO zGI_FUrw#c$9WWv?%agxnL=reO57|8ZEFDUKH$xG5`o##vEKh-+p~&RPPdl;8=josk zky)OCJR_3G6U{?5PrpisQpKC0h&=sfgkqMbs-B_9y^*bAtNHQJOz73B#|eY zhismHmkyfB8H!Av!nD8X$mi*V5s_J*YI#N^ktdpmY@SX^hf>>{p@=-4GD0!SQytGx zWbzcD{asW(Pk$Q`ndPajXG9WtqIt;X>9lkx^}HR*KhmK@dNUNUWd1cmFk;IardB`pqOSt|^0JBgUdNUM}C#w;PS)QUiLy^f-eeD-Z z@_F(xA~M5?_KZj(Pc#qNJo!q8664KKM4tSNP|Wfa>lunno}#p0{mJLa--yU8PmMey zlE@RyLpDzV(xJq8GZc}hKqC~hJT>+VMJ7+N+AnA2^Au!6WR|BUo)JmpiRK}jrz+B+ zH1&2URi#5|=FL#Vk_k3KFEKEL6;YLJed1~bukwl(o9l| zi&M*p$ShAOo)JmpiRK|2N^R*-QoS8Y9qCZoTxckEZl!Mvm-LlF)^@g2{eEIWmv^o| z`;A8W2)06gFizQ+-QD!(?%T5Uj#lL@py#E$`$d1{D}X$eucx`vsdiQPFMnkLe7SQuj-ui zD<1S)IsrW|rE7&(SF`}~RMFyP8xMIZo10my|H@S#*L`aiFX}5sK+j9XjD}IlDu6td zRjy*&ndM2Zci&cQlo+iz0X;9p)nk9<5I~+PM;^?gFw2u(@4hwb7xfh*py#DxM#Cs& z6+oWKDp#@X%<`nyyKgHtN{m*VfS#A)>ao9a2p~_DBM)X#{J-VtQlGCrKliQKIzWBJ z2jS{03C!pu0xO(ib90JHw<;a6s6lQtS>)p3z z{i42N1oXUA%xD;;tOCeWS>-CWomrmrdiQO`Mv2ji6VUTgTs`(z4gut;a^%4*ipr9w z$`Xf}S7oo)9o@H;J?{UP`1HK|zs&byohR~iab(UcPkO!k_Tre`r5~l9mrH-97xxU2 zr;8(hW_i-<-M1IV>@NK%^}JmAGrhQHh&){!`7_ItUhlrWIA(Y0N2%xK(x2(YJwxQ_ z;>e#_p2R;of8WavZ8AL0^??-2iz zYgbWpr-E51lZ+nZJNweVr)*_yi@Ck?#j(f{B?KS<0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafK%im;)O-J)GP(C} zk-IuqYaMD$;}WgVH&h?$ka$%U&4b$Q(B$dt7c#W}bc6kZ#U`!s=qr$n0_BvPTV9 zcT^dfn`0lElRYlancNx5;>Nz4E^&Jfy4INQ-N37VJ>_~B> zI@&neI@&qfJ383;E!3zmFg>STVpn^LlRM}sTf|f7w8MgUHa(leIh7eshi@j&Q6Eu1 zEQHlyp)8Drvzjb|)v{;uT&h#jj(#A1w)4^Iv%^{<_!zZaJhRYE@O_vs^JD%jfCbw5 zDyk?99cs_XNg8V(nmcM--q`U&^PD_SYrrSa)=<5bp3pQWiVaPZPZAI6IAR^id@?;` zk$ehm_*7A7G4t36izSm!qdgf;Mvv5-sEHT!=|Q@K3c$b zKG$PcVYTt2vd4_K56K=i%zm4bSqrNT&CMMA~y+Z*(PCe zsgt=riF0;cK}?iYoDUcgK#TINNA(hH2Pq>BTPWcvYJ(KHEHqFA~)PJ;SLT zZyLM4uvPX+rR^R%bkAnwDx3O~o#; zD8;H+NdXq9Ymu)O0c)#|cT*RS$-n7fW!BkFzDx9=&rv(4=;t79j^ba3Fu6js>emtJ zLHe7%da|;X{Lh7yA^?+rc%--hQYjpoTUXj-@^ZZx(vAMBt?v9^jgN65@Lvk3=a;8U z{(8gm=maOuX$4)TEyEG>U*-#ALjVF0fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AaH32+;==gn}{>dnZ-LsSS-xK=lNJH8BV^CHqECyr#Rys zL3{x{;ptjMZ+cm#BajcIrw)HdfFn4=>4?m9#L}isCclMt7y6{OlI;$AIgl0ts%hd;qGig=KU`f=BV!l$H<|`s#@sPKs-32^Z ztL#UcIXsn0W*wiE$y=(s1y_;QMcQbuE({+%Ha9PKRAydw?x-Q-@-p-6Ic=QxI$i5VTNs4_LvwS-4ilY-_2F6$ z#xf}k&Kx$(K5R&4Uhc?ov;qpNsLyk<$K^RoB0Y=aN`ytt#FR26u&~BRdtPSF5POb& zXx`Y|QRB)mbYT#+9w`%dZ;G+dcR*^2vtW+49({R#+SjvZPd1JDu^?KB1?kgT)5MbK zkJ$bfKf<%nH}Ce*&O-ldbBAWqAzkE%EcD6M5|%e|^th4PIkZj+tufBRfXuv6<0+SP zJcnf#28_-eE7pj1$cuA`Nml#OOX&FOyCG`U!9Iu6)F=YPIvhXFIfqLfX|6+5M^hJu z{K0l^Gdgx?ap%%f&&sh687d~lpQEF#u$t>AP!AAe$@3qnZcbs%@uP<3jvYHBFIOxo z?Ul}J&d`rhC6>FZMs%uHW)@Z%J8VRD-jLiZ?ko&bA19?d>?4!L4jW1vXQ6M8+#DJ# zz0dEPSM3vVR(Ay}&PMtfX__@GlngCr>WSLUG?4g{J+$Zek+G3st_BS(3BeJTI)1LF zwVku*#8?=h=h1&qdQKu8_4+jP#%9}xxu)QsnUj+{!8xa}hHILcS>x21I{8eIUZH=^ z`Ej=BSQnv}(vj{GDgNcvTs=>mke!$3EZ}Rz3GM~q9yByJd(_bEVRl*z8^zvDqIgRb z?}}o(D0Wg&7*<>gw2Jd5pt{;fVnVJ?)o$A&12G>H+dec_e;Vn*eA^2zIj?&%>EQNmJv2pCs zB}FTmuehWr^cNh-+IyV#B*m$|uNV5$TZw(Fc%KLwMsE?BqlVgxjCSB>%ft~@ADcQF zQPZ5)P@t}Nq(DBAo`@m%B=MlWBi7NDPo{@-p`yNZtfj}sRf@Pk;fraHaUrxwRJ$&O z)Wv=tF^`L*`r5@&TiJ^v&+8&Tdf!$vSL6g->?P4kin2hvFj_4Fc3l`CtpaL=F^>1obiqzzJQ+abgiOGEsG`75y%J9Q-{AJz!99`bkxsu#L}j1 zCclMt7y6{D%BsA&MJm4p;?i^GWEgYOj;E) zSQ0f8hAD)^uT-U85n-#(TT^8LPgY;T`_X0&PoE$^|HY4rw?|Cpb5RsMboSCN zO34?Z=1Wn0MFkyhVVQitc&Z+a;_x;}SU-9RE&aY5qGlcJb2v>M^GE7n4wpIrTt|-1 zqc)d62F`6J7W1F#9Qa?f(bgu{LODr0t~oHRYO;7k4D$@J>zIoL?(VOe! zXAvt&Urp1jVWBij%b9wjwsT(YNbx6oXwUH@V-4bgXP;G&bZ%7ZczN18gZ$(jL z@@K76Osr#6YfsGaS$qO@Yvjr!{=z50#{Rd z_p$T2=RP@mx@<0DS3R`;w2U6!qNOE~YQ>qhHEmtzzd+uKo{0B7o+{d^C*3yUk$BtT zZKRp*W#)(+&^(-EipSI!1?f>T?av&(KWjJEIkq7h%0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz!2g%PeLqy!ChW{}X7P>@77MfRc|I0PhLbO(P4nr_Db9FD5MMw~ zc)C_mrMAVA=?LTl>8Zot5#R{Ua5@@fI$~+lE|cFvy9<5NbDZ2kk60K_vC_uMv*}p@ z=Tv4mTdyqt$1JwSf5;wT)=7 ziXQRyzEtF?`?ysE$ajd{T}9EI3TBz*e8y*G@|Nmufp(rginP?)@Kw|$@jOo(*ILk$&DW_FBHym`o=y7(s-k7I zkv1ifoSmEt(xOUEkxl?DtFsAst8AlfH*eOP0xI+!kecEwn4>KoU*4bg_3YV`O=Es6 zh?Y%3`n1**OA`GN+yCN6#oHsM^SLOB9y)tz7p3G2QS+rJzM_H-x3EmUUp!ThMsawX zB&;93gqD8a4N9|Pw$6N~vzbq@S5+GuN&YoVN^ z9oL+pAAU-Gh59&?pQb1L3>E2pe&4)mpXkkX^0SDQq_3uF*04~TrR7XLQQJ8$ccl1} zJ+$Zek+G3sv`hRnup|UWSnBv`&n&f_v*@hCeQVK5@gJ0)lSqe*KRwZ+2%txEcp#O0 zrXUsy=|TE<&e@`AaEY}wsJ4Kw5fd0L&W@pKkLm$7N<3E=|3vXfUC-0RqcD1nHhwrg z%5b_ABIrr+Vbm?LwgJ@^2>FKeKC`B)+r{|F{-sE=J+grC3S1()93|s zvSa>?RKgPs`}xEm~R< zsaBk6ThrEc{tM)-=!tmWI`RL{oxfK`90msj;@^noMI0O$)XM6P+~OinI|^t^ z>1^GxYY)dkP-oIm+Cc;6CZ^TnPm|qp^G~)phU;3G8*Em#TkVzB2Vb@K+XGAt_5klIb`P-s z@?R+nleDGSmH$p@WhPkv@6rZm*Z=>Jff(fa-|NB5KGTjJszL4vau2m`C5n0_h8vK) z4JiH{*{1=Gawc!0c@m_;&D}bAXXSaxw}-3p?3-n)aHxO6-X7}hq? z?Y7JJ9J}+H-FYid%)uB3>O=qm1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmdVvm%#N6)j@~-cE8nJQ{p%+zPV0Sv=-6M@6`f%N=Yr-wM-%^ zy|N!`7SY@1Dc0v^yThAJDNt&Fn@yKu(&i6~QOew}4c4e>kmQV+5o9iupvyGM(T#Mp zrpyU8S-JX@?o%eX+H^~0QvKZ$WXC@kU~{j{&@s*qY0pq^kSy0R_eqeCp{GMxJjd#- z7#jM6L%ZAN!o|*%2CXeUyK$zU=?W%HsX0s1nwy*5PPfdB%2dfDIvb=H)8$9Qcj9C5 zwrY1C*F)dOs2Z_XQg!uG%$!Pu$*f zr&Q2oikkGoS#cG*>CHD)f3~tk$Acd2_2JH)Gao2c{n- zhY_|$`+%LK=XUa+rZGF8lNzg$Yl8calvs&8YkYi3D{|)B?-& zetkOMV?DEg^<-ine_FX?DY`D-f@ zZL{j?P# zzpQG&`nGMh@;0FOg(zGq?E2LxXY!)>s01mqPG{l3Tfg>j&oldG*@7MFpRk*UdOK+! z0tZ9DKHj$%c%t2Q`Q~W%wX-{K<%u~M<3ODVAbq9Y`PSaHqR8Jl(}CUtWnb- z$r&>v$XqBvmuZxv8|i3GnG6Xf*`nx5_j(;$~=3bkjW1Jn*o}u0# zSu%C*lOP{MPlvL2j@4T+H1r3DcDK!ii=8PAT3dQ{<4ix(6-<~?bC#qvH#fVTZkZdE zsgg-_Hb^g~%a4Zd#K+=o)$Tm5hrW-?6OtrDvQ2Zg>)}Z`$Rk#hGEeELeFF87E-+vV zaSo}-U%_y~7KYDP#eoqc09_q6t)dCeV5 z>c-Vbl77ZJ)2eEnqsoFaXSBac-Xx}Ul+2X!a}sU!^2n6SNzjT4iFKJuIhw1KSQUD` zGFEHRs=T??lAAH>wFA{-FXkkVsJXL@h91@7JgEJ=QY|SWmXr`(t*rnw|1$Oq))*Ko$wN#FZJGw(CyN zew~ZGrlMtBBWbd{bOk}i7S;FM)wx*DD{^YCuR%@0Snk>6+nVYnS4Ocxg6xa0(wrzK zy2zPEEo$Ghvoxk_j5$eS@`#BqdusYHrf(?5f=B{<%k0d$r$6Jt0`B zPbqe#-hYv^GVA2^lIMNg9xkA>Z|XJ5HXA8EMtruTl|>0 zP%1HXazn2)ZQ6pw7Ta{Tx82=fo_SJQ%dE~ zZqv*K+CcNLCeP8s>2h$LRlad0vc_NF$J~hiTkV_2BqbxAy-JIy!CozprIMo??A&_SNuaQwo$C;AYdMn6!DO7^Tep+F*^E21(AC8A0Yk3A#+99NkDq zYs#Epla;Ga={{wGt4+65Ce`09L3aFu0XFyA3?1X_koFAq2Fa4CbDsqH7x6aaXs{XT%M358Io<9vt18Q%0V8nnv{7;Pwf+^k92_nTPT;vbYHMx;;LQq_r&cz zcS;3arl?7ueOf{uTfF#r-@BMj4&nnc)$-vDRlQ(y~Gm*GQTyFI_>9 zu|@SgcXck-^NO6B>uXR`FqV5Z`L?Ed$(2!TkRbcwt28Idi7s-cQH$F5>@1Dx8e>k9 zm^@-9Yl0o-pw{mDt{wB!$t6v;RXn=#`} zUTr62Uu}sK&Jvll{Itu@#qyJqA5VTX?KAQdrnN~tz*{bNNXDPtGVDXkZrNfk&)qK| z`Q&F#ed>&BcE^Kj|4EwG8%!#Z&zNkFZ_DKdPfdA{9o$Fe$cOcr_>NvQS7RU0&PKG` zc1-?5V(CJ!rl=d0#oxY~W;-%Z!cX`@2*ZKW2g(nx55w@f{^3CRVfs+R@IHerAC?Ql zcdGng@7w?Sp|-!6RVkX=yflR~G7Q7phG96P!Z1t^Lwmad`%|W9-@y&-!mw{{;j^$@ z7#1$k_llvG>sw3Do}+(yp>sQD3Vb^`&{MQgI;~&U5)zt^=;5P!n4^cJ9_H%dbUnOMM;N4Q83fKBTW`S6|k5+C?e&3K9#JQ+=JM`+j+`dyT*9ZqDvC2L4{9 z9o7XVlW5BN^$YiG3epRQ)>k()+Wt#*bs48C?s{$ibK3q%dRV0UleNPyS+ck-eaWXT zUEJ<{YOb#(7Hf&awZyly#5TRSOb_$yjz-tCW?8$Mq_Md#)p0oqHa7$JusYYn%O=VG zd&9(M;^$ubz$>wHpN((1W!Z;@ZFzLRaG?Cbrib;bOuw)DF>jPN$s29|1!3>w=(PSW zASVAyHr0LQCzEb{`juqU@vlGh@cgQ)lTFhneEW>gJW!VovQK;RXS4lZC7X_``0Mlw z?>IZz)R6k?H=KrVXR|MO&41*ce@iySCcgB+TPA)X*)(Iuq`&>w_q-8gPrPr-SC78) z*U6^$K63Hr;&qbUaNM%*yDOtX_R+&5+rG8n_GHtsiM4;+Ws;Kpr9bTaT5?(1`-nHk zo9oT|aK4ZnFc*lEifCl5?d zz4>8Gdv0J0*+hnBBj1B`HV?t(n>m|2eHbm1vm@7sNHD$|2b!EE`}ZODD%|fIXE-@s z>3Q&tv+vBz=l|VY+ifrMkL$~?oU`_bbF<%|?3YUW^>g5f(62zgh7^tXxuOx}W!3)) zKRAe+27|csk#B!LG8n{u1r7+}r9~r_y)Kg7;kA_N}#d4MMPAfx?q^5DR+IJDqvO?R291lNYzs zu{+Trtmfl#^hNA+{(kI*$FVQ-gUd@zDv`>z>a{lQ?K=6(gnoF_-1`2ZeUq zRr@0r^L$42JEDHWd$ZXX%h!j6gTegV)hBG|uFfsb#nqet`81!;*%VrE58vOWh(}aJ z-wY*R+dq>tu{!x5(JkZW-5{3z3D_g<+xV-)jEbb)Ww2Jka+&Q1ylN^bh;D|3ICG z_c>7Y6W%3Jk`;q?$ zY(HVQ`iBGM4>mol*EX}jpHmEViO+V0009ILKmdXNrv&WUS>VsgdM)wqRNrkgvwx1J zf3UOZhL0y==f<8+#-E>a$*Nbs`H^J&#gCVb`NH~6`zJS>zF4>EiC1@hS^gmTt0Ugu zGHRauXY$T(|7^mrPX^hy{_%smKR)#@$@uTT_lc{QO&*qv|8f4uru_Q_cLmwsumAm} zUvXcP(tnpZ`bKxEl>X?Q$;*EJe{FXBJD2~U`3IY&&Sx^uocqv)pOftGJbmlj_ca9B z>#zFZ`!DOq`235*&Ezjh>7^Y{-t>N{X7}XVj;(EN46<)~aK)du|M-_u=ag%{ea-ll z0x*BqRloVemxAmc{c6Dt>poN>*%!S3n|s&SOZJZUFFUFIxgh&rzxr>djJ)7`mPtJn4@+r~Rk&=Z4D`{l{1TIT_#erw<-}^cSBGvNxRg z+T$B;zg4h~{PeHBb=bKjp8W?Emwu#H^DYV4nXsN_)7~oPD$W zznKbsh84OXn;-5v!^^{6Wq3}A00M&-u&?af3p~+od+rynowxGj4PKcN2q1s}0tg_0 z00IagfB*vTq(HI1dwM6^$h{Fj009ILKmY**5I_I{1Q0*~0R#pwQ0(u0!oQRc@6i7| zOeaJD0R#|00D&F>*2^9XVhA9B00IagfB*srAb2U;<5rvVOB`oybnc9X`oygIGkmi_E^r-lpRFL~ zN_^mdX|qB~nOXbpJ{N;!Av)Mc$S#q0gdhK>w zKn^W_%#FGgZp8iz!rsS7+B~J#F4p!Z^wx9qaJn2^XO(YUiLCJ#NG%b!TFw{Bc_wk$ zq*c4-Z6FcqMl3v+*srEc?)~EsyRO4wOIG^ss(AL_4LyT_z&KlCQCD^=jX2 z*XGWSRu(^hWC-8%Gf?`QUYsW}tY@GwPthS|h4&d!;kQue-E!ZspJ7;tEW9oZ3tj(K z^WU!f^l#^ZzVCsmFRZ73*uVV;>O8#9fvT_AdJfh5hVAMf7Td4EUKieHu;t$B^@r+x z?Fu@jz}hJbyi@bV z$Yy7+%`Uj7dP6QV`{a;#cK62a9om!OL4O>*VYU1mAwQjw=!nS@mWTsCm)#^lW%FS!|=XcHtNx16X~JMWQ$+L_n2#dh|*rm@?Ol8Yi8 zt)@vVvfl!tCay3A_Rf{Lz4QBmz4I&a1sf*HE_%;?VYs&r_q<`KkAzog7RlYba<9Ux z5*lx~SMAk!M|z{Y(cb8^SEp%HykouNys6$aIY~BE4?FDff4u&VWc;@`e(mY;v;L6W zbjxMO{Q8&Qbkg35>EOFc)!do&XVfR!8tdnzedEau+`kRJ%v74ia@J*x99w*^G-cXs zEEtuDTjG|wW%Bi+Je}(IZDg5TmyGX`2Sh&RB3nvFGAvW>R-{e0B%21E3hluK=28iB zu%D9?>G5(6q{rrRjSTndyeZ}iiMr#0FH2vLc(#S6Qid*NIwhsWcO_zEBiOETAFuk(7c+UdH2Z0+2+M; z`^>tY;!$&xW@|I$q3hMqaCX>+ruvP$SDn(K_Kr;j16Y!1%Z^)3Fm4e$Zkax}^-9y( z(Tj;qBxOd4Rl0~_Q^z}{ftg^u?$QPa<7JMv+z)HYz~39?yQh2=drWHx`>3l+zt>1g zzkTm5P*ZMUiuPV83VjzGL<0(}jFABv&?wDm@%4F&|GISibAQ+Jsbu`_lW&dw?7tpO z#(%N>uq*yLvqT<|b@G1B1JxeZKKo`_pbzy=I0A=yJ82&R2SdQ_q;D_qM7!;|-$HfX z$`f-i#(_E!KmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0;N2x~y+1tYu;1>tnp0~X$92p#C63eLo9iT)y3$|a$GoVyR!&SJ$TS!JQ(m0}$EM8rlDxJg(dHXZVs4F@8Id4j7Ry=27&*51F>|a`Vk+g} zm8MNwkl5n8PRcZB&L}yg%~DBE#$SF&Kby@md$uQNu(`;V(E{BPGpCfwq1~pLqor`l zJgmuc^l-WyTxXSUT#2ml7x*zZqW@O=<}pdhNM}EwMbu!g7RXadYT2%35>e@u{aCt) z-ab#UJ~ul(yxEijr3Sd!bSWln9%H+CzcyH-ra_W3W=4>?P=YSgC`UKa(V8+R*ktAE zQ@T%?;A+z?(?F`fTY~KP2Lo*GwHZ3b*&*#2>J7ovxle+83_Tsn;yG4t#n8|n9NOJB z7cO?DG-z$<*^M*(Ojj^rO3hi4*4*6ecDiM5RHjNM(b*uqm@YpWz7rpdw^h6IxE}gG zE>B33Jk8rQXS*Jrl!H8CH7WCyp4ul+AL#-EwoopS>AqmY#8tcI?}^)c?vx6;Oi`0Q z`?Q2Sws`ULzIQR5#xL1Em{%nT=B5dn^139<+b18h*Ir@cDf5P$n0<0c%-_ASdxzGR zec?I!_=b;gXQXC?^wQZkR&!5lU%Etp7N6JLv7~NXjU?%3yfdw;);X#yICDn(tK>~$ zN=L~|DL*ICRxgiCxts*8sE}Bfsg$F+N{LmW*DGVS7Ol#gTP?X6vtB!p(WiTat*)P;;S?#%84#=rcsO9_v|c<=^A5Bl9)VVCu@Qo z=AhQ-Er0o?cS=c8R^a- z*XCXiQ1;n#tnAyiUgvE<@$a(mZDU`7jdIrF%Op?6|NF?_k6M4^!esp4{^z)D*Z#*X z$@o8hd;QmH?)ZES7cHU&d$mBGQc}xyEt7~! zuk6RtMfCQ0iuJkK;p4M6n^K_E05_X1#iY$+Y&Y-M25ZzbNOH!^2r?H+&}ACs=teqP zQ|1JltXzFc_bC%xZMtO|NcDG1kRAVEfX%%&L&rEfq&-8uA(%S%Nsy1Br$bph$Lg&Z z8v27nyW8f%#mAQ0jwcrd8ECN0kL< z&S-y?yh%*yD48kc=Oo(d<&i0ulb{t966-RRax_;du`2X>WvtesRe5u(B{yT%YX?3i z?+Y`+)@UEFg?er$|EDx&=W|+PHF8aG|B(`F@v{oGax!o;#^lW%FS!|&pCFN-?ulC9 z%X+^)o$s-pS-^U-wca1Iqt#52YSX4uE|5jSEpcTAr|r5Ev|s09uc>Gm*GQTyFI_>9 zu|@SgcXck-^NO6B>uXR`FqV5Z`L?Ed$(2!TkRbcwt28Idi7s-cQH$F5>@1Dx8e>k9 zm^@-9Yl0o-pw@5v=$~%5=E{;LTdUYfzt&4*a&<136Ivi4+6#p&@-!}FY*eGW$zD)9D{E>fnx})mnyOQxo zA9<+y6C3`NjIY0`#3c80q*G>{yl(QmpWDL)b@t7&z8~tJ5a3X6C+$PvU{tdtqD5pxBIQ;)LO@J9dk{I@yZ7fR4& z8s+FlI$Bfa1e>f}eMJCkD;eS zSv<$;tr!~mgG0O9=EB9!lm@LWJ-czHpXmxFOsP3b(wdu_-A=d6jmlKXBsv?U7t`fO z!*}9i@wRGr9@j(P$K?r0lBao_=4{u)lX8$ptR`ii(o_2c>LXoXz!u6SGTj$!n7C@! z{5^4d&z(|1mnmw}XP=gk#}+Ss-uEu1)A%LZ2lJ`~!Q3=KQ(l*ZdHdvJ_S!3KJZ0XH z6SGeaiTS%XcJI*IhG(nP$2WY0J0mqCq?gXVv6_2Y`_d))v-rH`jwN;DvTsOdyfdw; z);X#yTYj{^O5P-$L;b6XY<$)@UEF(Rywt|Ir$=^Esxm8o4I8|450o_*sQoIT^SaWAf&Xm)wlXPmoAZ z_e3o)U+>qa^F7ux3s_IK*85|2w3?mrYD}9>xj+^Px73vxoVM#u(0-kZy{4jNTq9|+ zymSRY#unB0+|{{Q&nt3juCGB&!C3Cu%3eeqr5tAnz=%vZq(Q} z;XM-1EtI-Onst(rEgm&DX?Cy{$9ms(l02UqCO#7nI@7B?TW(qQpwL^ypp!5U?P#ygHapOb1iBlwhHx8VbuW}^dL~`D8`*!#^(E{* zcBOX9&NACUon^^*xbNvd*`EKvgbAnpd{;2I1t*(`cqa~u zqe2HjXIt;7_O^2PgW*`X?v}qE^V)O0IMRi7f~9V0&rUG=L;J0ZZgsYG3ZXN(`9s7OS$d1@<<* zWMxNgKjB@&(8@N-nY?%9f64fNb^V`D7z znaA!v?N8rG#&4bQ$o3B$^@-%B^ZvpAX<66rg6v=XHu=5lU)+$4|M0$7ybGs&Fd6^) z|EaA1<0aonr-N^NrDmOMYVzy?+r!x~`{uCCA>o^Z@~RlpC+z-^3R4IH1gwC4ecWE) ziFVs%$2&$g@SXU)+wX5D z##SBC$Mw+nh4X|Y$t>QcIotK{q#Wc?aHIP6NSmiL&A!O=wOC-HFO*9%i7}H_?V7(~ z;xq9rw=Db6uq}_~Lfep?Qel@V@GdEJOXbBCyoBb4b0(bl{lhRn48#2JJPhsa3%rhc zJ!jGv`w6QHL#;;NHZNHy^Qr{FE5rm{dtDMlbg#{hxe|BfHUEa3ntgIee0KN7?j2h5 z@SuK2E0#Bxqc`k~L`O{4_*l(7t$pbd{aJiobH|dpaZyRq&v<8A#ED5H5(&d9t);}N zb&e{tmpIO7f0e8PrgW4%rj_T+Z8<}Jd{Zu`(zprAX>YRctyY11i!+NrW&xb4GYY4w>% zM8iiSpj{(rZmH?gAYwAvqK;ecR;10<_EcA~o@H-pP9dl+JI2|Os+U~3w`q_tyP8#+ z6Xis=Ev8Y+>UP1*(%6+6J4s^6c(~0tS<`zp_W2J?m~h(9cg1aErH4h;>ldzf;ksM? zddzFj6;rQW>}`8(%eB2Sy!{(`%G#gp{QBpdrffsg9j$5erK4oRm!DCeXlwM%sWLy^ zvh1T8b4y&=hz(#FRANHQFY6>aU;A{+csV?6_iDkGF=mI{?9}urdib=>yhxrrx!1)K z1enk4|Ss_ozu8@fn&XTcA%TK%fTr58+`SIjO(>^0VVOpESgW0oO?vRYXSbxOF z%f@`oT%NmMFf~qm@|cR1*Y6IH%|D4o@1d1S-yI- zP`P5(!OGmW^?fqG>?f?Qf2d2Be)^}|+Z6bM!W0SY4z;5ly8>Sm2Qfv$snNfi_BM@@ zE323MFB#vma?4X6m~=!k{*xn4sM)mUgUR^4XLZ~$a>w4ZS)i|>QTiI%s)twf)%>a+ z{$$@pH^?;AHPCKVzpGdLUJD#6hjgB=gSu~+w@*I7)?wgpx7yoad;7j@FPegI&!#sI zvsd*BY;Sd6qV4>gt}lzU{nu+_|I4=XvtxryPc!Ff<{HiXsm-)6>+eX8yqKG0kC6MN zMO;qoFD>%y&Z~3HzbxE}oO|s9uf)!MHn%(Pzgr(Df3WFcz1sbLzfRFF+>`VxxBLsj z-pA2t{auTl7)`NbmtA@KxHppVKTrDq#*{t&#bo>s7bZ_V?&VX{I&Yd{?=3y$f!{r! z+_bf6cJ|Ekap@e% zj{bSZ$A36^Z*tSiFWk_&=3lSNW_O(ZbVa&7*);r|@@ubt{Ts3>MCZ|_srf(vs_N>KJ{{qjPmNt<2w7V zkTdzcn*FuNJrd9UQq4RpnW^kw|#lGy1&B63Y5FKC3;14!oS}fbB~D?*LyId*S$}fAwlH zd-a}r^TU`Yasyk)CNeae>b|HRv zFo-90CDJ1YgV?Wt{1&0WBQc1nThzNzrmpul!J<*w|2;zyujL^KE*^~FEnjc=(rMj;5bRf=@T48Yf?o7a zCsEu^C%Qj*aXTH|L&^^F&E{_2-*$H9=!@9tl#Xxu;fCK7wbSXTH_tm%wt(j8+&i?; zPN!;UHo+cy_z-NqlC!bB$-hXyIAzI1RYc!x z!sL6$d@E;Sdy(JdsHUG@85zv_(yu_ih7^tXRMCjT-Y&%N4+e4DE9a~|VlasP3LFr` z-xiHH{Ov;g#b6N6IDX#B8G}LWSD^5sF^K2CsCT38bUs?#I(_(%$YrS+?8E=t9C;Bh z#E-o3%JG@OtkeApxht+j*MEA}f;c+&P;(6xa525Gmn zc2`!T4YnIg`}NFzy|DUrA+Rqp`zE$i!#+ylo z3shGyJFIu0uwVsm@q+NaZ?T#|7e83{Jy`V))WPt61BC;XJ5cH2eGgQ9#n$t7-}hkM zFRV8V!~XX_57Q4+c(CgqsGSGgN|Mp@s{HZ}_;)^bzH`=J-j|Hucf_nOoVDo3*~({~^xnO{IX1cJp64Ea|HGf$ zDy46l^k17^%x1rM%Z(Gi^2p3&y!+?J{&e;Y%cYIWZu#w*-~E@M^dGO>_vJHpd_1}7 z?vsZ{Bfr>`jQ`6uH%$6Pb9s>cKO_Eb!VgcqKDp^1ZrJ+AITe$W@dw&J^YNdY^?!rx z7j}33TZuO^8UMwjTNi!fV<#lzx8CvNGuEBDB3pUuj@38+_h*ywM`pk9z(ucoGr8$2 z7u4*S@!BVY>^Nw!$-5(vBb*e?>v%>|7zP) z{_j)gCO6$&``Ru4?GGQMutIW3pm zw=tbI>tySf=a1mp!#(Ego5Md^%`*{)<;m-v6>c}fv~W8ao)aQ~z~BY!yZZJ5Pqf>f z`;BYotvq>ySEd942q1s}0tg_000IagfWSK`Q0(uX-pMv{Zv+rP009ILKmY**5I_I{ z1Q0*~fx!zD`+J}8PvpZp^gj>N2@ya50R#|0phtl9vd4lL0tg_000IagfB*srAbi*41|j&X8WD%U0B zFF&N8&E^S7mwRl}?CpAZQVuPC%#FGgZp8iz!rsS7+B~J#KCF#T=zZtt;dD8;&MM!y z5?SLfkXj;cwVW@M^GxEhNvn3v-!So+__^0U@Jj65XX9ILS@xk}TOQpn94LRV>0$kL zn088oyG%sJBwu6Q>eas4uFahttt@^H$@snLXQ1>qy?79bVZ8%|gQ#jqmxlKpQsK8y z=wRLVVAVTNSHt@a6b@AGK&6NGJy7)(ThH5l--C6(u--5X```aOOg~WJ!LEOxb{_2e zhV}Ok`?n{|@1H)@^8;PqP}>ofJJ{_RYW;Qvol;=!l!e}|oQcb1{j?w164_69+y3D| z`GZXl>(ypbp)D(&5W=$>P~pzEpClmBR3x@fo@8|{rwdv%(2j2H8c_ulKB z;5Eo;vZ-P3q8pa|;=*K8{YOqd>x}6T>Epi`kexWHU0VGj0law0umu7UK}T&|HLygKg~bA?3RaltpGFGxJw zLenP0lro)?(&D=kv%_L%u6}b#L__>w=C09N%1l=fWNaz@rem9!Hdpsg_@FdZx^C7> zMz)pxn>SLL7YmwK6EyE0xj5Urm~Ed~*Hb)dZqjURraW}L8XC?H+t5_MarZ{1bf~>p zDj2|$L|b;;YJzc#*m2ABxvf{4&W>J8Y$7SMT&&VX44XRMDGkg7<8_xdI2bRp#&SQb zDFc6Rl<%JMRqQdXA?%~BF8y93Dg6e%w?Iv~g(=#5p(ylSa1aeBurfvlXh5Shr^VN& zE&lk{6StN8=V{6K^QrrzpZeJElJVUmAGrLp7yn2ek#+KZ&I8pR);{}YS)dQ~PdEaH zdOK+!0tZ9D?xb%o@I<@qx!*!{-pUhmFvfv85kLR|1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILK;YdaaJ@e~=&;}Jx0+LH9mjRdH6@PI;+yLv zn7Yzm;m5qFxmHe0BFMOQvg4$@O0!5#y>hR@t7`GRktwfEf>_F&FUf055^cWmB<9wb znGp#hX0e=QjFDrDA2VN)N=%y^ywbF33ldv=*GZY{HD|dT(q^foC*v4Wggb#IeIu<4z9DxH?Bn1_zV1)8_|EOee;;4WTdm- z)FNuIR}17RCADnVGKr}4%6=?eL~oy`Sf88S72a%0fl>q9Y`PSaHm}fX%>CM6jhY5Y z&X^fN=0XX&Orsp#NJneRoM4lct54}ZWrC|sw@d@6{%#4f;~xyLxz}ds7-xsHXQ($w zmQ0=dB*@3m(;-VI2dlSYXy^|P?QWY37dulLw6^r@#+iPmE0{2)<}68TZf*C2mmdw^iI2tGs@-{94}Bk(CnQORWSiz}*Ta)?kVmX0WuDSg`vmGEU0}c# z$|W-07i^fgYS;WdaeL35QbCs~YSL$)mXOC5FMi(lE~eA?CEEw{sszE@G(l5dmxOuy zjwcrd8ECN0kL<&S-y?yh%*yD48kc=Oo(d<&i0ulb{t966-RRax_;du`2X> zWvtesRe5u(B{yT%YX@GOEQb-cM*D!hqUUzGm*GQTyFI_>9u|@SgcXck-^NO6B>uXR`FqV5Z`L?Ed$(2!TkRbcwt28Id zi7s-cQH$F5>@1Dx8e>k9m^@-9Yl0o-pw@5x=$~%5=E{;LTdUYfzt&4*a&<136Imz6tM+xk#n6|pxjkG^XWuOA z`=R~`0S@(c(mn(ZhJbzWZ!hpfyY2F|#BQ2qcizeqb1=q%IuSqs0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY** z5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0 z009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{ z1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009IL zKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5I_I{1Q0*~ z0R#|0009ILKmY**5I_I{1Q0*~0R#|0009ILKmY**5J2GFC2+kzJm|3B?zfs#YaPdR z%rzyB)8d=!B$&F=U*X5RsJT{7Od`lwQ0F))uhJ}%Q?J~s@TyvTuQuh?NpO71oG;01 zOA>9q@g(Nfn3)j?B4)9iWsH$yiyt$8BbAu8$x=gU+O!3UExzld%p%QME;(tlRMM02 zmmkv4X0yzm?FkxeF0y5`K)1xqDW!5~w`pdcHqbn*$#e8@x*S|*m2X^$tnnB4F*lo>ZnldNYWaa8px=)$lYSS&#K&ro6g6#MQ18nZK z89K(h|`P%e?_zF@<|RlDZziQ9YblnS~`QIkIVw1hmic=7YTcQKvDFWEkrS0xDM zrU{zzx+KioCm*xdUSZ=Y^M;(5eR4?5-@UPWht`&T;W_&FhL3P(q-KQl(%Cmwb5Cnu zx6q;6b|B8agC(O^3oLq8Cz7}b64kLJ+H{AxxNN91!K8qlW%LPms}ae z1_`n+zDjeVoaiEF8nvi>&(6}At}*5$iOC~&vL@JJ4r)DY-&ZRZCrX-ZtzswrS}%>s z)wx_wY@L^DWQ14ez1LhJQCTbPoA4fq=N3v`Bh5NV$rg{An>0JS7WcYq?g7=l?6*FT z2-fHK7P~(0zciPo2DK{RDXq)|Yx7;&;OyEw{OCci&AlF=?6c=s*|%-I&f9?E-(`_( z>+LJBQO;U?ndHg%Gk?7(bMuAYNXB1yeA<;8u9nDibN_PlzhBasPMLM`y2S)JFd6j07oO2CVkNc~$v0?lt z?}KuV7V6kk)TW%L6?a~tKgtEZ1%KXKxkN9NEA)`r@$}+3yIE;vbBbisSDV7410uqy zm(rE0EVb2;fdkmzeh;-9Iv}oE&K^>VmJ&-xN>M>M`767|(Vj#JtVAOvxO-;*B$_h8 z^g?Y#2tAvqgwmt(93y55SM4&!v#g~JQ_E9owla@(U`Q=`2v#2dla!qC7Nm_gCGR0d z2Rgwac7*kb4>8_5HpJ{U?W9LP(lXn04y*h3F*UNLBaJwC3@wR-umG^pcJ)y6tH^mP zBCG#9u0yL8C$184n4Jj*%7M9Of;lrv-CwJ_2Q7AdM&0-c4uR9$K=+AS73~Vv%nScT4%qyDCS%2?Z>Q%bJ|qTqR3qA{300Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##Bnkgc zf>8hg2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00fGb zz-vv*2JjZShPbkn7Lk%92P!X=kffe2z29=T}g4$LJm_JQ~7d$(vMzcD+)dKbj2$hYf)+aV`;lU zhtgkN+0!LUy_JJ3WjLicl!3I~Zu@IB`?E%QjK4ag@+pIO9+qJaJyV(m(!&tGPWh!4 zwN6>bR<~gfchG|@jdLk7J(=L@zdrx%QUXfe^3#EV((o7Su` zFQx-Ecyi!9X^mak6V>q+sC1!q?b@}IN6SHS7>%^-)}yJlDb&(r`pcHrPS27EK0vXWAq?vr5fzCps>S zIb_>9{jrv%wr+GUc|#6UffE&zeMz7kNINcdC)8FOGupt{FST@SsikYLwI#3KWOsDc zJfptwKU#6xk`=@DHh*#`4U5KJ~?L4g@(F;5|UZ&?V?LaQkOXUhZWIlX)@tobP z2gFqiqgCurw3HYi#nY330Bu>C zl~O{Al%j(8CX!UyHI9w~N?;|LrlH;2_H0joT}m*$q{fBNVxkgCkIHi_tV}vnD_(Mq zXE{q7rk1DFY-Jwn)ho5>A)J@UcZUCAulbJXL-vgCOFm)GB4`_`yaFxQ2+NU)q?h@( zqKaW^G^J*@EmAU4N0XPKYx&@4rv>Kw{w5@ekU zQp3$B3#VmsA~Q^z5-RNkT1RIf6WJm_$1vZGk;VK2e0pca=CyG=XIXv)@K)!587ox|$>eayxi zOFa}S_q=(ztN%N$L#q`hM9Sp{d){8&a@Jl7ufCz9qQ~z0&l6HcPD33-vmDCvQ8eI# z+b3oAPjjiKdO3l%fx2$`Ci#}Tq&&Ji-RVHb*}gZ>VozmL=3-t^Z=f7!Y|^jBNg zpPs9uXE@bhx1CBVcW+RYSCtX&`qZJ(Xjh$(F|VCgk(KvJ)Kr>Z-E zU^Q8-hXOw#mU7?8x>%NVmWP6m9~Nwf*-kuE4%K$zttSTL6io~5X@1MxE!Ah*cKY>Z zuZwCvtzFvE-~A9d4u-lX(7}r1NS_E>JK;a`1}Sg2&F}GSR{i(T0q^ zm%N%ZN~NP0{cpD&v_)2QIS1NpCvF*XrFWkOcH7B&2HkmiMw~#cfv+dQWi z8S3)PlDwBWTV1u_y=CVmtewBIrY~acyujMoj2;}y!&TM9H7xN{miQY>OyG%pXI-w2 zB+-sJqlEiNAEwyo1;1%waCV-qHNW+&07+UH!_LqT+j>k{dN#ht5%&qYcEawf^}a4I zzjhVZdf153-GPdC#yV@VyA*jm=Cw}U)~gf;yVVu%{9cKoA){1h4^`>Gxz4%X`J+;s zy{^d~>eB<8y%|-OH{Mb??qj=c_v2OM4!wHWGh#L`Z#A{U4-TcSwoP?8^D*lW+I{%7pMkp78uVn*9IS31`?S2>qCuQ*pYH#@gGw<jdbwj5_QK%m+MUBRNQkRIr+#C>c)ZpMI1j^UQG_4I_C2yZ(l&wbnU-z z%0Gwg8I@*UEWf4cc85|?Yg75e0p()5G_hyYzV)XjU%oNlo>69Fd)xN318NZwZ9j5- z)vFXG&sOHQTN-T7h}g2^kCk6cRg=r#^vQ&6Gyk?{)NNB~aPq1jsU_~iVl#~8yeY1wbKwP#dT0)PAK`7sXX z0p~{E!{8t8{4Q$240}fDSGV5XwS9dmVdIBAqiCu@&&+B3@5 z{%q1`^-EIwzi$8jKTD6P#aC+6`^|Q%GVHc5B2L-L_K;{$1Vp|1=F?Sp@{(ok!$zzd zn_AQKa)_wk@ zqwKT|!|WNMx1B2)()-trK&@O|G%6UseJp%0mJe$n#xCfhS2cZKh0y|t2> zd-wj0@3lKbg$H*0_~fWRFHzlt!W-3UIKtsj@AQ>yo7OZbGqq__JC}N+canM|F#Vbv zz0SbiId^x7i!T2v$x(7;Ih5|8l#r{-RplCTO*vYQm1F3fKZLIF0^|reP%b5xkxR=} zRha$1C%4k5i$_ zaC*V7NJp?IvCcT!wLDEvLx5)=w4<3(A0!^T zh->>GiS)tY?gQ_Q@fCmhjK2T<;_kmiuFP}GHL$5nHvE9WZ30xA#regzgr|*mM8C== z;M(}gB&yyjQ3I=?7~QRS!fnEPVQez;!5`jfI5+1)n(i^tX_uu8Mhy{0WCvVzl9(aV zPDnpV3J39dD~Q|ws!_AL6+~Tz0wdBabuLo{&8BFCr=Z9b4WQj>MLEigDf+Gz$;N}T zrYz|uG(~gEHJ+k$7AG`6Lp)&wh8A&Jou8k&L3kI8r`vazpBi&+j)nQD%V0FLgaucK z30Cx%;4&+MyFR`9+b}lP`xS_?CHviY%0-`R1PY~IC05Qa}{z8nhf;j19 zx4vDij6_`qF+{#|GM*Bn=KQ$7RAu)m1O4-u$r-FJgHc0-_Kj@6!fz1?oo0l26-_!S zSlzFrxuYq77+$C0qm`|k!Rj)IAqt%DoGw?c;)mVc(G)A!;K0R#!)~jIO|>fi3eH_t zf)jbyu>gE}A=jrAdEL?kw-j{H$RD)`E#Z%5Rs3K=n^v~Sv#*r6i zRQ=q+6}TyJru)&4qiz=(@VVt040v`axK0cv$UB%|y5kfnCwKuf+zn&U0h+PS^TiI#6(A7~X?`+D@ zq^l}7^1^1G+s2>|>_BOA_rdHwTp7yT<)?aAlpiCbQ#2gV}f|MFk&Nr zAs(}W_`%(c_as`mbk$`rKT)$VbcObf>~Owa>~LPmD{?y2Sly{e^=MbZ-*+i6m+$}N zu`Oq!$D!L4F~mHj0cX+`k;N?#A2VdaEKm%)6{S~#E!o$0VayHSih!7Fkv z&OsC1Yj)qqpKQ!`xCwII4?`XkJ`NA#xx!U>iZRi z?u=LS?1R8Spq}T|cq9LJ-EHT+Fdhg~-yYCusFj_PE`w1+gb~>rJ;i2I4Syjnu!0!y zcy@<0D~P%bVu%9M`dp1_D?4`)+Rq6Eht1MV_cf*2F(A$}I3lyOI=wBC-jwLYEL~+K zNVgr|{ClGzLN>YO8q9uXbGxuj9q(+^w{6z-!e*!2hWEyJFR&^&@|}}SgluxlHLziK z+t@p+#U^zvPaAS?yzp2!NNI`(3K1u>#c;tRMV?4d2u<|%^fCz^TxRo?k@X?l`!ctn5$d30vEnD zaX{?iG2WA0_Cyq! zrHS|LR`(qQxe&2V>bJfJZ%JKKZ#nM{d?Ueycfo^ zzyAkE>QAyV`*j(N2AB{c8({6-h-L#U)e})1)daac=?C3HWHAEP( zqcCEczYwchLHuJ_)zc%b+?vp3@CjlkVZLQJxPxOe!>jAm9wqAr8^)t80&FSKuD z2bd1R>W#fp_u>F^n_FGr0JAA%$Hk^r&R}#I%++;=b@L1sPBewCWGGC|BVyNr^kv9i zeDd6jYrzNHF%mfQo|BohG{#DdbQ#Rab(h~P1OHq<|CRy%DS7^OB>oP0{>f(k0X+WU zBmT)o{{B|}@jU)kUj7*~{&p7r<{JL~5dN_s{;%`P*p%UKisNt58em|Mt-sHFEIBg>P*A9MC&#y{2 zJU<2Flj9hBUnW0b@`DwhI(*m9c3q}l3z#mayT2Cjr~7ihAB+CY$1i{URZo7M@pb*a zE>E=GTD{sbzkI%4@9+A2-F|)p=lUH|oR zN4rxS?f{BXyiEdZ0*5v-2 zS$^gCs~!2(kM)HsfcO^77k>WrD=crVTy0sfULm)y1rQfsixy6Kh*QB_H9u`xu+q%W z@A50(SM}#tKGqjZ0P%re!32=oiU8)D6)pd7n_qmi_1aS3vi#QTx5MijQvmTTSlo)6 zUs3Ciui9f)j#+xaMhS8kQ~>cQs9^ERkMSTDPhUCd%h6tIOR?5qtHKsQJPKRbH{~Nv zzH#(bDOx=AORaouz4jW*q9uU%ARa|a;Kpc8QJ*(Oy?q6Z^7ZPURP(a zb|4)Bg&~0P?OWA?dg}A*U+Y_Imag9(uYDr`ci%V`wNen*q7@N+JoK;it<}=Cr9R!) zul-ezuiK6CARr=u@hzg{zissK(7)DNqOI4K+IlSgBLH{*I2Tqeh+kpJ`nFuNIJt(n zvXt6^^wq#^O3=d{^dL*)T#8IjCb&Ae;^hE2onG&x*V(OSQE@>z4b+xe4cgLI>wR5b ze(fr*_3+59V?i~DY(C%W?AtMj(jWi<2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00PBBfPMGxYn{rdol!2Bd-EhQu|ZBN;a z)bc^jvrBKOq$cmrY&dg8`OSk4XQ~Zd)-Rt>lEwE;V`At*yIt`|3`ra?{O8Et7fL%wx|4vX)CtJsmTYw{p@hpF$vVP(+{lZ)H8{?kp60~;Qgi5Cte=?JlAo{f_;I-`}v?erOFD`q=8rQ)k$1yG~X=-}Q^r zYVw*}rdK;L{xfP?{hdo|9J`t7-qiQpgPUYEdE2Gx&T|FtI!|b;297o?N_rFVa+uqETrw-lIMNQr_|I=HtKE0a; zNxJlUtD`Y?+uE0|ynSfYUNw2&f&ZjbTHDfY+m^m%c$c*wkXkTGXGU#8ZB@GW2Up5a-5*7iSl@7TPVy7q zb$H?8-*(&X6+2>QgjJ*DiI-ma<5o#h zlc&#hW{vorhS>hyi>91ecMr93-RM2>erKzi{Qk2aee%gbvOM(hnrWXuQIT^0 zU2EYp^Utcu-;D0NXhQGKcH5BwH+63F!9`LVGq_RJK~vP^x59S*Rj&1UyX`>J^Oyc< zM|+3u8RL>}3s&dYlJD;9y7b-6>#5~a=9Qk)h<0ULUOl&@<*m>2+_nXSn!fqU?miT# zMq3}8@#}Ib{N>13lHXpcCjaz7g;F7zG=7)-@<-`AKRZi>clohnoquYnbx*6%Jn*OU z8))XWc(K!mVGBt&@M4o@YgVhtpRBKwl5(Uw1?p($TWgK%L4&Tvi*4WT)>|$7yB|)! zG;zi_n!w9@&H6j*0`+@G%#Wu(c}C6s!~9JbYMh}#vSG@|FP}+!fs$YTtTdKAJhRTg$q3+d6ymnJ?9*DY*U3b$@?+GG0wy+v2HqNsrNv_@}c=U#wV;Cfn9~ ztCk-&sHd7dx5V+cY}KM^Upeoav(@KP8`ls2<+;0N<`lku(bvJXv(DLV%ZIGbdgmC` zvN zEHK1+HW=pX2WI>fPjGjKbf3qGNa`o!a4rlUy^fB*y_009U<00Izz00bZa0SG_<0tN!2 z_kD8SMJ>_0Bk%_T5GY~-n3qK?AZQK*AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1R&sdf!EfS2;h~vhPbknH-aRoost~L9#iNsTS=wI zo-SohBwx&@MZy@@NLReGv~o)wNm4$iHA+kNtTB}%rz?F+NYdnzZPS`2Wu`VwYUffG z(iXC$e8o$Mm+85G{&OfJsVT~aczRgQTFIZSaX;I}p6#wi4+CjCyX~*l?9Uoy2d$^} z{>qYfvWH#t(9;z!hsq&x0R89rnAbXWE3Z-<${tp46Q-KU`p||w+(8erG|r{S^kjmo z6SXKnPN&zM>2-GNS;W6EX55L63lH0ROj&w1zQ+;U*6EM6EVXr`d+Dq7TDiU|FTZk% zYdw6f9i|vhR03#z8O2vlAMa9j@(BNQU+&&PowK>G3+tJ`>dCMDzOLWb<%zait5;j* zm(SPh{av50+wZUP;N&mqg4KgK70j=w%U&^s5fr`jEB5k ze7#ohZ1%dK_3O(oXnDwAI0A^1m@AyboNkn@3K~z*{G!_x6*qsi*I)G%71!d{4#cl$ zMHKPyZ#>Mr&C8c8y%$1J^|^&|iF z6+nCo<_|yr`W2S9R<5=zSg(-V*8+%(uSE-|JjAJBu9}~=ELdsg=Xd#)@2mRrDI%g^yO%;wWU~VuvK9TARdJ+?3?ltC*L^wsuV3A`lVLB zwqARUWziBqd=QVKC2(W3rl`-GqTarOM)`X6Ppem37PKE``TbRoSv!ypfx-~L`1Y-8 zK|S^P^{@4(~CO$Jgyfc@Pj0 z!1xwX^4~W4c<5hiEz#C%OKm-t{t^kBH*@np+ES}QTl#9fuglA?UB$H?7TKX$y_G-tw}va{XrX>%x}tvJ^Lbh!2PhYK zGW!Z|zkMD0C8|=nLJzG+(f3K8UOZ2gFqirB&=tw3HYk#nO|Y0Exb2T?z=$mOfeS)57v;QE{uIGz()nNs5su zA^{~N`gZYv2q`F73MwZBMM^;lQb>dpT2cxvErphqLZhUxD5+E#sZ^v?s;X3~kyNg{ zR4!bKs3=85NflzG$VyUVWhttPRIR#Hy@pghMyehsMaN4qHKo`@DXxwbS5JzoFV(6e z)vhDesVl`NO7RV)28mK)vXqo8C8tWsjir=SDK$+>Z6ZZVQQFR+vTGcDfxQw~iGC~K zhwg2AX2#P)0)H@l+Pz(3&v?_VuG)YXebsBzr!0f%Mptb>+q;xt>I=>55L!%BLg`U? zj%FF(foFzkJ3H5S*6q@UspTm(Tbaiu>pJ$^1>w9z_VWq(|CT`nZ9|n;pauJ-0zd9l zXowi}w2EPBG^J*4(Q52M&dL$j0&a?SY>iZI2- zkntl4^dk@X{fL6E*8BU%7}$Z-8LHe*0d@vEL!6~)WIJP>HJz2|KhMX!)~Q>0mEv&5 zvHI?J&T>BCob7Zu-*!%QzUh43`L1)C^8@D$=S=5|&K}N}oO7LDI2Stq=bYzU;QZRT zm@?Tj8ZLY~dVct)^yJd~@VV1Z+B3qX4imQi($v9|8{Br!-d%M|QSzCUF9j%l>=}{K zt(DMU-*7mGIEOhucJ^{Qoqe2romo!B*`H^r_IvlG?+*RIo{_lZ$olk%ZuX4od*|-$ z^vx89^D(|b)rjZr{NS5sX@hzjzuUQqo>ba%x!19F2OZ9C&R3idIEOo*b&hq8c0TPK zd9s0csW{*m1E?Z zat%37t|ix&>&SKGs&Warnw%gf$;omv+GZxL%x z0M!~uWe4-J!+6=Hsm8KYXL(*?1zvh3Rw|WUmD*UH+FygWKlZBj*P}MZQ~O!V8}eST z_NP)0(&Q!%We!!Tq_Exb5Vdk;9xZcrNTJGbdcnr4GJ-vcb;ddGSDvP)a;W-yG@sG) z98%>X?bmuMqiIb~mrT$2evBVB*l)UIhH1a&q8>ITuu_7QiEJS$**q89*O#My#5ajk(G(_>X2$8Mh$Q12H{;W203-r!|n?WMV0U zQA30T+0dFRHnbu<1x1Ed0PRg^zI!pWGOS3R7xdt$7&V3;^=PG!@2+TR+v^wXq+#tLQ z#vt8S^?Gse91C+!m%(Vx2@5V16RhYj!6&Q;wjVO_=Mq--TDlAc7G#t2Yq7~0imLuX{L~7fE$&5UW)BO9x(q%+3=u}G<}bu$RuDHn z;`s8gm652+;4nRx(@lQ!3>FUMLgzT_P(Dv=pjYxLMs&((b#JlD9V3Bro0{{c-8;d` zp@UIJtq2a=U(Z(7%As7B!Fx(w#z7A~`e??1e#lAGOsDCbEoa=JzLROt3lf)}S-HQn?A z_a92$(JyJ4*y&boxdx|O>^#&Z1{35R47*1cCYSR9CdCb7&;d4?rix9b5YG+>oG((h ztsVhxaW|ZI!T5Z!)re|Kt6SNB=`t7{0fYqE5O`B;2!whHip&jmJC$zIdNBk#SdrY) zxkJl@u0oe0x#gM+t+&O7R45fcLp?}}-Vsd6%k*xptYtP>$ z3r)`4a!n@Z2Vz63v?q+fCw{nv}m%%53GsOhU`b%)B6~U$-v|QZWil8oo`H8%4+M8#va1c*%chzJ+ z@w!-y!n}%+7w3mN-3{kmFy2p;Y8zkae^w6Sx(r66JXerkEEqTB!qAM}hr77<;O3#! zWiV=p(6tIX)qhDWl;K{5k}mzM?(+Y3hf+YW?$O2XI<16Km%%53uZRgI_)D-%qITy& zKyb{u$PT|-IUmzyFdwuQF0h5~JPc9E&F(x@_aqlNfs^PhE75YI7bkGF-Sh%?9)`wz z-0Jx4?&)td7IVur*)cyMHWo{G!U&we5vSGJ+{6vSyI{OO+Od>T0;yD_DezArB(XAdiqt)d^j{|=kb zr zuSJ|z_gbUeAiN94AmMNRSyi?&=X4p2=A5wLSTVsQe+j-~Mev(_6I%UcM{ za*h|9oT;9IB73c5?Om#Q4MoE@cFnXR*{fst{!*QUCTDKBCX;ir*wAY12_rB$i8C(| zqlkX#2H{;Wo}9KNe^s>fFZQ|&Mhy`boG2!k<}bljRsN1!QTHPtRc?Js?*ur-n zx~VZTyYmq586%O?1c^Qp6C*e9;vBxdJ5~aB9+pMkQ8(lPq0@xia!pPXdWa3)@}4jP zrwPPqb^14VgYYgGpC**+J~Q)zmBFjaU^M-O1lbvAFR`H&<0&XIwA4>h={}F7eR#$2 z4D>Fyq{$HIBQ^wLJv$&U1gP6qhrs>rhVw2M4}q0s?+Yqz~K&Lu;fPgm=Ms zXgyi#tBHYDhL$da(a;hWRKx^p`%Ca;D}slWbB)ef*+1(t6j+c=&i-PPvyP{r$mEQp zPw3JoT)mi_A6k)oqT?**w%mVnG=j-3*LZR&p~7$Luj^?eFh5Du>iqn|ZNhtDJU_Rk z)ZhG=l?yao245gL9}}CO_53CHvlYQ3-3KN9$BLjXgD(V?FyUcX-(QHktsvIgKX`0& zEAL;@WiY=W(oKHz3>FUMce%T2yti;>i4F8xUd70Zv&6sM4d-1j-c{WGadgriD+eN7 z2BU$VD=2Wq@@bPg7vE{_KFKl)Z-LMc440x;D zocFApmFY5=lj|sgI&;L=Ge?o;1 zI(|0Gua^3=$-rj>KR@FKPkt=rhXcMlDn^C?XbRZ1mIpcuKp?&@$;8-!Rj%Kla{Vu z7OYm}_LYDZ7hjc!atcQPaVi{FUzdtF`C3#h&&<^w0bdZ;O+@zxvnL zD-OP@_j>i`de!SIH-D8=T%C$*zx*{WP*33sXya4A6s=XuC%QehE0_Sh3+CtR+=z#- zMGL1qEl%1pzgo0(ZJFP8SYJ2-a4#HJf0c^(`AfQB^_ay;OV=+8Rx5J*NFa)>yrL~oT;|X9QZA}~TD$bi>*a)c^A^zJ zlXoiC78L=+si;IkZHE>Q{W8B+YTMwL;ldnbnTb^0`v~>N_zpX@V z`3Y!o$uAx2i-rK=R5apX)(W#YxrVs1UW@Ci7NgWQ`4V9IQsABRrNG&(XHmI9IdyAG zttxHltM$GvFTZvb*Lqlpm38c!ovnYpv)S-MIs_m90SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafK;Yjfz`y(Vg2{LP zUh}Qa|3;-7vCllRY4n}dJzeqizumUy(Jdn$p1H_wJMz%ZJ6hK~ZMUu3Q1kD(Q&&28 z^1cb94vo8MiQRTQa`=JIgOlvGpR&%rS$$MZHF@udOOBDx*Pz@Lr)K>n|7y2=Iic-6 zS#PXYlMhx{EI;wuXLj4Mu}PD|rQvql(#B6b_RHq~smVvmo=liNuan(&VC1IOtA03T zxBXZna{q@rU&u*bP;Xhlt9H9>*LMeAe5Ltus=JeYbwcZB)#RglFGSvcCc$nyxbbAC zi({MGZ9g<^(Bs8E!D{lc2^*Go+ttr*+ne@y&2Ps)Z?~;@rup}wlkQcM58wLG;bl*b zrMf@)XjA{Rj&|F(?_M7H{Lx4?`S@+`pQ#Z-E!rFUZjZ53Y zHTk!Li5Is#wT*Jma+Dvo`VPBo?!^s#rSb=Ja*sXrOwEPsscv~h{6X72)U@s|EU{I8 zUQIqwzT=z|lOLgekJ-Ar)`@g#THB-3cMiKrP2Mr3^Xg_-w%Tn+YaV_0QjMc_+vb1v zuV~ZnL{9FL!&*K$^b+OXQ2qP4=U%njHnfWEI=fw(n!JD2`nV5Thudu@5_S$g^Lkyo z?U%t<=FWTctDM|3y6ieW;-KAjx>Tj9v!45bQ01)yra#bCO+H%k*_Er4``c~5Wwp9> z?iUZ*ZOgYS{j$1MRg(|d$JUPSzuj&-`S^~Ad#W6vvG&D(#x6Vlvzoj&eej8+500SR zwTI1_dH)`}ZDY#^cbuv-Q%yej`pX~po%tmVroPMfRR4=uHZ<$;{N;>AYVzUOai6WN z`ik9l>aR09y8b%BZd-q$TIn5KDyqpxKKrZA?ez~)-4AW6T@P8`_l#|yswN+J_+owOP%d>gE72i~o zciwy7r4}Dgr)g0BmIW8f?WJ)(c=M7ncZR6RTL-U9SotlD-=lkb{ZnsoOS|p+jrX=+ zJK?OFynAWS(#OhGBlBO%Ke<2R3QdD`>Ai+Uf1@V<@^a@VtFM)53eK3dtm%Rt)bB0t z_iA3df||Ul=e>VkT(+8WcZ?tTzkg=iZ9D#Y=FP^VU(HF5vich29`Vr~`c zn6mt~0~0o=$v^zLs@XtAqTEep&wnk3y0C4~?tbx~4N{XgjQaZYxtf&ewat znxWg24LhV$D|qfDqoZGGynYrp52_<|$^DHlEZkD6E9DOC)BM?cZ?oIBgq_^?%cWn`+}m!6i=LML zH-+Tzr)!>SMKgJ0<&s_Q?e~D1yzlGxTEu12EZM)gsjKuq`-mmurcd4-l@sqR_TSU) ze3&9}xZKFydzz5$rpoi9-~I3|HTU+{pPpaq5=HFbt@qvYOV0=Fwq+&$S0UwzL^XNG z!;A0hvM+#=SFNvC@z?k4w%2YRbEsSWZff!`hi+XEGX5DVywT+vw_QA8w|(|qi|>-E z=S+hwG1DJtSHBD89=Yo?xS@XV8T+sdEbYgzq|(rWUi;6tbXJWc`K_ri;-!gq|Z z+vZoTC)ev-MNQsbXIxCZ@6Xd=;f>LYAIzfT!@N5tT)C_15jA;T=$8{8+Cu%_XS-?r zy)7NI+uQkEbgAuOYVwA1XCM0Fg=Lhy^isc9I?+z%rRVE)-u&CQ4u|p<{eFVMF9{5B zpG{1oACoZqQ^#zBob>RVrS=;Qg4wVc1R!7_z|SIQn#^c<$aw8{Uq;Ws3^d?G5(FRs z0SG_<0uX=z1Rwwb2oym9(R)utu<2+L1Rwwb2tWV=5P$##AOHafKmY;|fPjI3=zX6u zIc3nhBk%_T5GY~-n3qK?AZQK*AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb z2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1R&sdf!Epx2k=T=LtI%(i%3b5gOxXeB&nT}9LOG1=rLPK zrN^EwWe%m&Vm>Vr#<)hh;+>_HzywKBKBqNG5PQ~`ij&ioz9l4Sa>=%7O_MTHnGw)L2@^lW^OBet#6A8T1^>qhs|SL?NMeN|q5 z?%>)eQkuSE-|JS|Sz zGQV21bZwd6c359H0&p)JSAUg?`1wn^VD*^ANlVu+3sx&~`$|BIi?7NRq_4Mo2pX*g`QIChdeZ|$Oxb{mQ zKfJy%1+?+0UyAld%O|=$wkwzbybI>%>)eQkuSE-|JS|SzGQV21bZwd6c359H0&p)J zSAUg?`1wn^VD*^ANlVu+3sx&~`$|BIi?7Nx+f};#4%^VAcw=IPq@) zu5I$&zx3VC>No$g?{=nd=H`F2rB;Ks^woM_mzQ6=ifcVAvO}|aD}VBD4Oh<5LjA^c zMg79(^Rz+^P%iLf_7&cK`#SVXRHbr-9$Js0?~^{gc+PG%pvtPlihlwzot`(LzoP>} z!)wtpAgC%!ZZ%}!0QR@vL+yqRh^rP#tJt4tDKSKfr6)lF5`9&<6cC^-eX`o8h2_(t z;#Nm#7RGXtR9&Ko&{vBGL`VTOq!QJopb#l2R0;}{g33w3p;Bl`DYTSSsR54PDjFO_NNKsX#sA^L6XsLRl6ca1O#7Qx=q?mZA zW}FmPTZ*eA)u}7hsVCK`FU2>I5|gFGMp9ym)G%2}N|usSrPRh!YMPYVM2eK6w4Fg^ z*EsqDdnK?E{Z_ya-P`uejHibL{$TpFd%MJ*@upi{wE-{ss@JAZSq9UMuG)aMcPYWt z7n;{0w3w)b(xdVm%`(0N&kWOccCPWP+ocUt%TsE$GLKExaqPDX!g-18=M(b(EdvS~ ztGog&*e@0Maik38h}BMQD+@9!UDURamk*}2-e*7*;;uxF&4pZS|}@C18C+_bot@3bwkXVlu$RIW5D z%)yfzzkaNItpyA08FdCMeR5Bex%Q0Oo#uZXx9$OlLWfAnxr1+&UZUB7x1$@_GwMw} zaDT$&?`f-Yzg>B}#RRpGl+T}f=syi7+cT<#eK>nf=U^)B_i`;7);*t-+^SEDW8YM> zXH;#pf6DB6Ybke&#bcYy(Q^OQ=fR7|D7iwTF3qNV)rM-RbmqiMA%oT2sk58C_2hSn zRQR~vU+jo(MTJkvUfJsMdWZ9%62jVeSnWyo^nDNYSWdZX4(NV&(mdMkmahN%?=96F z&Q0nDwZn(MKb~r@KWydVi=F-;i5*`>B-fpz){~aqqT+_zc2aWWhEMzKJa5mad*q=% zqW1jma31CP({?C7t@`3FT0b@E!l80yXv;ETNvlrORr5FbG-K}V=fmt7@!{|HYBuZ^ zs=ragOAGHhkdxf2+}Qf9UbJT{oYP$qCzV#7^pa(cf(TXy~)O1T%bsyR*? zN44A=c+c6*zveXVmSv-(&upON$#%3UcAfQsTs2TFuTf-)ZE>y-?HS3bZ!H-1!hA|zcIEt? zfnC+)h951g+#_o%B`2Ji-tnUhdq#~eD_*e%~k=$5Lk(24SbxO-&aw$1Vt|8Zy|Dj%X2b3Au_~U#=?Glbgtaay3V9-4FLXMs2X$&d`}C{ZR(-7P0mOP|m=dR)tb6 zC8?g$)ULABmh#lj2x?_Ts-+Uu6Ge4Ym8((h(bSR{YD+9{O>Js@U8=c0^&^4$#oC`l z?QTS^Po+Mj$xR%}9I8@DVF&6VYURp2TIL+8LY3k4g6+wa5$s8PSa7YFAnkkfbE9wsLzA^RAt3m|;!j_=Jja5dE<=F@+2s61Y;soj6cm}90kqeo zJ){?tv$_>YSCybdS7V{cnOm;O(~nXR(QZDV$FTg%f%VCs{o)v5ok+l2SRcA86Z3m4nMcOm`}+gAs9jslT=HT^C&-JWXb#lHHm zdo&2#g*cl!=JNaPh4$6C<(llPzY(4x!Jak(`)U%ky088}w+Zis@xJ=_^l#58R!#d`WH--V0+BN169+Pg=P~(q%B3e8Py|3nP~G7h)?bh)0hO|K?>YdoW#w0wc0n zy3UPgHcL}I5k>Z3rRZN%=wEWYn5Fkv!Q9+o(vv5f2+h*ma!qFGcWxWASz5-^Mqrkb zsMT58*KNXkVLVGKCrvJ&XytN7m%(U&2_vo*Mr`CS#Nk#D?@Q?8NbY9gaz>ZICy4By zU&Zd+H1-$bi&hXvrN203=7Saxbs5aB9dz^GJcEV9y3i>PJFK&JNr;81yjNkOlSr#O zj9Kn537qPbdOW*Bnw2AxE`!ln7e?goV&FH}%=Wqo{zClL3gRno59l=13ZgE9`Ovj+ zwk~uf!-g(TdL+8-#bk z_`GX$)i2L3vN9HR8H{$LLW1nXeyRJs%k0EH!V^(sbcN6xi0G|RUW~5tDcY?G<58e| z>+XZup&-Pw4*~;$dTw4=EW>+ zYX$S}kYQ`1y9*7l+;RK~9z@j`6MFv<&dUq_nFV>3zHo%Q(G7uKI`(QQ@N_zG|U?5P>tqz2z z+->K*Fdhj18`%8p8Y};pr^{e85ONU(M&u81U8kqrCNxWP%QXqk3gO^X@mFwOu@an7 z!xNrtW+gbf3}V4CLHtP=v8uliXIepQ|L7l;M_IYksLNn}^<`n`3hf)&0cNGJdNr@q zy*R)ua;pnW=iv*>l(BRMqsw5ft~;!oXRvUhDRd=6VR9Z7yB4hERgAp27ToHNk-(Yv ziVLSckFj!=smowaZsGD<^uC1paU!8Nxy5^`i<~t`^ywM;q>LA54X51t0=FjqeB-W< zzPMZHfR|gY$-bI@{!8foWKB;SfwK`3wR$#k#cjfSVSF~yeBaO)8(JBWx(r4KJYhuk zDK)Wa-N0Xn6;rjl5(0=}&qm%_-3p>ELxB%}$0SqO2P5;cH2eVKU2aT+QNa4ZK0zzihdSQ%A(nsWGuewi z+%M7xc8bbAXDl|DV?FyIFqo<5c?G~|4E1rho%h0cFgKJQzZ_=e>PnZvs3F3L{A1EW zdxU!aLL6oV(e~pz?f=ip)s-%TPZ0UX%!Lr^`wMZh6~u8TyY=mAWhCk{h#~Twlkt=o zHRs3ur7FA6NzG62bs3BrlDlsdIM6hGqEU$t#qQbWmTR!jW&11kT>@hJs}!$B2_0>$ z?yu&!M~OgiPCdT8M`bJLb-D~fA6Yqr(Pc275*CK8 z&?yhQ&G3^Ld74+`UYs;;bCV0q>)cmKnc0 z!~dOz-@@kig898nert_??2>=zkbf+ge{ParJ@c~~{uwR)i820(Cw_vloP8*PAFd~} zfbeTW{(c~Sy~snu->A}@rSd%te|sU{>+m;8@;A!yV6sW%Q0S}IB&7}e)`vUjL6+#7 z9A$bkfxi8VeJ@A4oIYOrZpWYQQ@^l;J<>iQ&p-LC&vRpemA)=dpvpqs#9#f<*Q34G zmWA5MLM;47Z-0I?#kF7g_4h_yk2n?W$ce^Bzn%Vd(eCB-Yn{KG{8i8OlSIu{1TY?~ zXnAgH)lYPL(d|52R5aHVxBgsjWqA5G0`L~|HgnRa>tBo2^6%No-#-4X@81(i^t31l z_JB_itYhx8gkl5MTeqx1i3V`L*q|rGI*dTKp}5 z_!f>hTnoq5*QJWaN!w0a>f4dudi{2IZ7cvsW1kx}6>;@#$TPs&v`nzBH`ie?B^zFiH2;?Pz z@tT)P(OV}PCv7`zY1R|b?X+^NZm;FT5&}1Z0LHg}qvWl(Xg;&;%+mdtP{Q*0FDPw*K|bg)vl7CIlb= z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafK;T9f;NSgw!Q{JtulZKz8@miF_=rqOp+_jJY6|90Dn+8?~*Ox|U; z9a=Uic+Bmx-F9&QfIGUce#F6(kN1c_|HH}*yY0x5`8{e(Xll3Ze_&VO(n^igEf6uk4coatiSN8sg0BRkn`yB_)ew;^Q{)a1W@ed$CaIn!=Cnw+{LsbwW9 zyz$h)kFy_Dlh3>}IJ4rOiFVtL)?@d^^uCuGQN{MsBi}C1N$y|!iB|Om3DC*&1TN_7(0K1y}M@jjnlF2iv@V)OH zYt;8H3dt8i??}~tQj<^4-`?PIt8tX+Xk_Pqwo%g#HyirJ(fQNVO>0E7b3| zEByIPs}qF(&6qDft}Epvk9=>-@#f8`!4D2^KR9b8C4chdh^DpIs>x?|XV+f$MhvZ; zw8as0Y%0~A)qGor$-C9$V_QdzZ2rHyNiBHa(%I`*P{;0hr%RceFX!YQ{qoZO_kCu! z9ZQWK*#B@<3f(^?vYy>oUrqk~pNb88l$%AUqgUKoXS9P_9-ejA!d(N@OjMVE6~igH;`)&1yHRA1w0>i8*V%{E+(*Ms z9_g{2!hE9A&jaJfWl_IZe!8#D9mmw`NGt%?Y2F``qxUor+ZFv zkA2TxYt((dI>4_1@++$4`#(|j$hz3bbMiU-+@uXZVLT8o^z z51u=k@agRX?Y1)&Kbx77Rg(%I*1FN#6(7r~`}h0P|F6#xN*=v$(7d}|qvQj1*tV9mUNYVxm7&0M%?{T8ZQy7jkLKcSI&yv}DW z-!1jFn!LY5)UOx+=|{O+J@xduc{I-V{nobL;(ouW$y>%xZ5h7cZ;JQC4sYMPUZIvh z{#N~eCOo4iZ=Z1K+p$Nd&}iB9{jnzfN%vUE6aNjKlrz5%|C!Zi?!ymI9JfADtIGH{ zsF;hF91Ajbskx6|`m$u7Kig0wnyuN8<)UeD_{hkPBfd&jlaIXe*ZQ@~_E01qsknD# z>9SPI^Ns(Es++UpIe5fl);_f!O%jwV3> z0uX=z1Rwwb2tWV=5P$##AOHaf7zl{o_bHQ82E981e;@#XA|`-&S;PW@=0E@f5P$## zAOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;| zfB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U< z00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa z0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV= z5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHaf zKmY;|fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_< z0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz00bZa0SG_<0)7{GZF7kL zUa4z{D@$n+DM@m$@$fzr$xdT*GN~qv$XP6k|Zgg z(;DS#_N*}#C#NfYOGwh>l5NwPCS|5JO={;-7P6uxQW> ztd;!P8uznp?Ah*W^e~XNv)le!&Hk)WcF=li@2@O*CwtgM4?SJ+a;O|42he|>k9nOXFOMOiw1bI#G)P^zklbCy($? z_vP*+)Tx{MT6>n?dM(}R(%0o#t>4$%`>Q|tdbHQt(%1d+S9v#j`}1=uuKmidzc=c7 z#HnaUPBcFH?ewpUb}z4A>-^>9uX?VZBx<%Ifbn2O%X3?+exlopZs*yeqPeEH_2+sk z!_&VJfVY^pnUg+U|5~h;f6rF__VIUp|DH&qr$s@)-{afg^%VtUf3)FxyK41o%l!Im zmY!d}fBSm474H#%`1&Wl1$7q9uWhF-{nI$#6+IHGf-;Vs& z>$k&eV*xlC``oChh^ucSS6H5Ag@ z)efy(ZFz0)@v5i^AWlUqB8bPe@hGYuTD!F6wXODiCAytwPOP~R1Q6e%5hcXo`ozJ^ zT}#)NS}XOhwe?u~R{(MFueZ0gAx_@P`6r*%_-NZ}ORKH)HlNjcitG09yRjpS_}v)s zD=Kj+D(&!h)C#NLTDjWN-~H0pS5(@eZx>!eATI%o*Su7U-a64ZY1?T_vz~}aG0AzcpMrM+@~E(-rj#pU=|@IY7Cp}(U8Lc?p(G9aibOKvq}-~jfw-$U(&4v4E3N~_qPXelv7 zilrw(0a83I0s^$9PgeW1uzXrn-0CRJ!bmf&oJ0``C?V0eiw9Jff`X->P${UP6cQnY zmXbotOQ8u;Sd3IMN-9-aDpgi0l`54jjQe15*uC7$4o>Zs4R3}-AZy?1dN{LBQVzQK& zCMBmx$xWn2sZwfVDN>5kb_SJQox#o!XK5PQ&RAznXJz`&^D(b=>Q-K*IGk~;zWbbAo!y;1oew&DJ0Eg7oDVzu zIUk_}dq%_mZ|_b3qNw*cfDee`g@PieD1wTj2qHrIvKrHJv?-4)wG<6;YnVioqs%MK zJjknT?b6gz(=@a$$wAN?0TBCiKkO*TQr5aO~OKK3BW`*qLh` zu~M8|wd)5qVZD5Z8h@k(G~L&P+`<2R&DbXSTR<3PaGtVsHpK&aNAg7$=u?|+~RFw4%wv`D=o*F z%Fe~5WLvNx`HDlx57O}}4wbHi3E@I_aTvME`zqf@vz%NnAQcCbbuCF8Np4BB^W>Vm zj>*3^r0;ZTTUPx(7vtY(h}e;I0Lw;_O3LoIcKiG{xzqtnV%q=Uy|C)4$n&@xzu>#aY;|L2)M0 z9a^QGVJHqQ!fCcRPdY&4Dd^W)M70Lp^UM^drh(p}MJ%t~kp(3(^#)FL^FRo(Z{7oNdiW4(qZ&IP?@%aTfNgU!3A=(mE?YXEAzYTfy0e zqCSbJ+4_9SVIt2$zdn!u{AKWjs}X?A6DnheemL=R10-szxoTckVUt~RCb1;SfvT4*;P8n z0U}R9f0f=AHYcc|nMYBY26}4@wcyKig8o(sZZaeIa=JYr(~O{|!CebVkD^|oE6xCC zL7L*Mq`ZRcLUA52BU$ch+W{R|s^To{*Pu9u(j8h=oM9-6lW>|X&a(~>c?$Z)IVm}D z$~7|&&@~P84lQcI;dFvktrGmrjNn5no7CNGMo`n>t_7vye3h;^1DyqFiZej@!;TBZ zS&6*MMETPL#j*I%t`1wSXHXSqVZR2&Ig0Mks^$zsQJjR+Y;o3cfXGwOFV2UOx<1UC zS@$&!^bRd*!O?VrK~@PiHzPPb=t!+!%@n7m!CebV#W{wqID?%9X^JyY`FpDi#mSkG z+!Xl1rSeZw6=z|;2E{p!?$E043`0?zgwt$s_Hcm6Q_wHY^tykJ$};oRS<^u8(4rR1 zrW34Tm0*7}g4g!iKJQ~jP}9IIf)nTjYg#2Z(u`p6>euqmn0e(v)4=#?zNYMr8)$xs z8#mBABsXqg;t4kOD-VLXuwR2E zdJ0{6)N+QQSfUB1*(G|J14N#J{t|ur`_DEAW*$Fj8t5%B)Pir(3D&ksaH|=?QMrMg ze>U^@Nz>r21*OMNZ_^cLsIwqVafT@GP;;R;51Wy^k=6S6S-QX96!vRSoYUwItvb#y z6vat6%@*fH2Z%fc{o<^(H|*weGsUTCpm%6d3%*My7-p5=pJoIsck(!i-?V@l_X|GV_~L)8MWJrQ)1L zSDf{o1!;;iTzNmY3&qKsk*u3O?TyEIs^To{*Pu8*qC2!AoM9-6lW>|X&Rz}>c?$Z) zIkME(GxwW$)~9KpcW6-y&Y=@*V3puNGlIMKXYCF#^U8y!fm;OU(Fr!RO7L|vf-w(y zz17l;pr(QG(|k?Y8#mDW5;tz3c}Q;Dz{C@5>Q^4-(=E}F&PM^w63r+dwQ*sIp6fUo zC|-H!(rVibp$F9xUD&U|68$M%c{Fl{p;)2`r`aWXg#$#Mg8mYn;2ZqZt7d-tYZ~Y+ zFw}yJ=mZ;ECHS=&!PH(n%b9rus%dc7g3{xs9J=C+au%d1&Pe4Ga4r<*4`w9GoE|)4 zNDHdsEbP~yIG4~JT1}i`D2kJCnk~*N4iI??`o%dp!#iV~nc~zm&^xrK1((qYMq4H5 zeV_V#nL@BZ`|s-enJG?9gS!@#igP(#amF|c(iCSD`CuyfFsKW~8DvKCO4HBp@0?0i zoQ3@w6z2-ML#wGX3`KDgPP4_?&;cS(LBBX# z`K85KZ!^WIX>iwqQgN=KE6!%lf;7b$qkcyF?+!)X&q8-HBiVA^3-|S+`-56xzxu@~ zzE1sS_c&)8iuxp?e}|%%)aM)~@+|c0^V_;RR-85S;)AAv-au#(h4pmx+1x6@Of!OG zZ)9d2G9##I;0{4?4E13cZx!NrGl;FiCkt)Oy#AnRVEklXQ~bsaG{4G?8)zPw8#mBA z&6XO-AHbJS2Oxi<^`fHW^hj97N^73Dn<-fMbe+ZQS zmL(D?+O4&t#NLV$Q1en$9JhOh0P^G+c`zEqKP^useZK1av|FR&0C8&s)Vx@;H|)h# z0p!V5IcwV);-TO*+6#hSfg zFRlt8Pp-;Y+s-IYYFxXuc9hs#Q37gSii+cQ&k#VKJR=WAqwthGdCEA9ygWUwI%>C` zKJI_Y_|&}oQ|4P-=ZQQOkIWh6NsVi_#bb6Qf0SxoO8!iX_Y9Gz;*me2JgIT*ws_30 z78mHbhvc`5lbE#5Oko{C5QjPhj9wD+AB{=707 zv7W(6fXPXLkCBrCXSZ2E`t>OgP`B!?)UCU2cXxk9jjN>YM@q4nE1lWd{OO&G$3c!! zLI45~fB*y_009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_ z009U<00Izz00bZa0SG_<0uX=z1Rwwb2tWV=5P$##AOHafKmY;|fB*y_009U<00Izz z00bZa0SG_<0uX=z1gsU1&;9$G!MT6`a#m++$A`VSDj;XJIXP!_qCJxQpJRV)Z{Iq6 z?%N!@w4>sp19flmzE9U*t40xKfQlfS0#LM zb+^#1N7iv{?#SNHRUV(jv1gdcGkWc+poC8!^G%u9_6Eo9JLS{ibln~#{OkNdOLLx8 z!sk|XYqM!(V~*XLn&>Td%pjfHmvlOHWv~)H`{l>ueeyFocHJX;s^z9{;Mj9rzw^7f zJxU2*xIeaP+86COcH4oLO9HrgB)oIR50f9Lu7odc_KVHYjOQPtC2@q zhmH@d64OixU+MR3$k4Zra%|4RP8VM4{~!tPd}r$I@iUche%QYnEMMM&V;5`+*dkn9 z!m%f=P3^MQKUxW2Zo$TX7Wxav4hj(W*P6c0UW#J>vh8- zzx<8sew&vJN$>raC;POZ%oLAO2!ROK@5q}*$Nb7Mo#{Jf7T*1Eo@GJB5 zf=4*^*y)plMt*;lgpVD)Z+gNkC4By&Ds^|9sl%~9jGCC(bxcc+{ppdk86)QADdDp> z#yp;I&@%ca@7ifs!bgO}HP5abPS%zlliAlc67zH0n8^7%<|^U5Y1Lz<#{QRM zH=MqIS$E+O$#+ucD&sFNR>I$ZcWl|TkB5=9rQhkP2ii>{;nQ9IJ*v+fC46Auf7fhp z@C3(xk6+e*S6=Go?_3{k@SHvBqs+q%shJA3Ib@4hs@DjB)=FTYhea6<_n zjxD$B&x8fs#sOn)wV&LM)YzFkzt+pI$1CAI?**^QT1sl?ixX_8$d%+cKXdBj)GO6~ zF9`R%K9A|%nA2B`=UGA#nn>RjJQVbA(AK8 zt@)o#98QKJmTo~Vwn?LuuYKdVc1XH*ye7FwBlqLjUw2FYz7da*+sSy3O5tPD#Si2n z(H_bB@@050@;~Rxzq?JjmrD_wm?!Obu%y~nnnOG3q64|$nK5>eCs)SVpClvl;uFZv zUCGbcZ59yz)uCf9bykSEvNj9UG_T-E(*w?^Yd z+!_HjFV^f0dvR3&d2&_G+IB{HQsdgKwWGw|iV{%sQdAtbdxik=GM_Rr`;MI2Z&oEpytJzy(p<95#wK%P7! z4@RRf%99$`ZjJgy+!_HjFV^f0dvR3&d2&_G+IB{HQsdgKwWGw|iV{%sQdAtbdxik= zD$XXOt)T48Zja&izZy?W~;nS30*dIWxEXPu;3}P`B>7-QE2aHLjAnA1Sk0 zeUrrh$Y%`~uak{(#&l6R;qy&$1MemNCWoa{cw2Tl^jlszj*TBNH1Uix@7C+Q$q?roSBv?{g;y5F)KB^rZ2fk`d5pID#L`4D?VOK zB-wa*sav<)?AFeT7*R>vM+GU3l^7<3AsO-VX2{vay?hv-(u_|T#>bcOEz9_pV|>dq zCK%m`atIO8!ix04AUc6Ht{22xJ1QF@Zr$U@#M0oe8eN1lMFjYB3?TnUGK> zvuPiz}WE*i-fhF5!bj7p3&yw@Ffkh{L) zXTz&f1H(JraR+jLyI7jch17K!vKcS>l1p(ksWN#1Z(CMf?CfKuX;;vVRwmJGaj8_S z-qLp$_{%*?U!PF)cNqkb`;eViAsgwN3M^by$l;S|pk+t(CRO6*Bx#>D~>c zIZFqI7$#kl7p*$dwRyqPowEAcCi4j9=fJ|FId-lXYTY7q0dY^P#a@v55 z%=E0}%#^eNpMEK1yeWN2r0Sh*3U98W+&nPdHZUpO)+aTsKj|i`Z_NJys;tMc delta 96084 zcmeHw349bq)A#Nsn}ghhkdR|HAz?`%F(Dw}fe=6r7lC+RC_y6YB7z4V&m$646crWR zKK2`c50t;ocFk2`@mF+xsP0eZC=;lq+=sJ{i&Iy&3*`Utlvoj%k}X zJ+5xF_wtG38htfqJFPGH>dwyX+T98-pB^{n%JCB?T-7+D5g^&=hZ@lad`UmJzzgrU z`Cd79a9$%mA{t`qy_Zo^>4-+RrOrFYchAr&>%+cfLv!N^y7w{Pj-e&31Bezu=DMpJ zM|odi2R@H!PdGBIZ-nG|FOX*?#UT3rT77ot#xraJ@ zpAE|%GCgs0{pD9*dhw-KU*G7qP8?M?J>}x@mtS6g@zwRCFS>N}bx;P8{z9;^H2nAt zuD5%CR~}hnEEX*2-DG3E_r{!_au}XdMtF7?vp!;P=W9N*UEvITtnN{-51wdyvd5X% zIp)Fh+r1BC{zvd~HCzCB5>!;DG?1XnvaR|y5@u7HiJG#oXr1!vjqryfQTJe`Z|3ke zzMf}x&r5~c#huvBx9;q!9D=)D443z3F_K`?pVfgpDxjI8LfW6VaA;2)f!e2e1N~9w zwZfai?!6Oz8E2g#>bp~G!|l61!+ZEHKeM%O@9;{aKJ+4SE!u~<9ed)i^qTeLmC%!? z`SB3EoL~Z#o>S zj?KTycmAN8onG;HEcLF$#=MIaJ!*IOb`5TCdq2jPa>{V4|H%!fWVHDlbA*g}$TRPh z;WqDMtgdH%Nt$2KmHK6`?|?f8MrQceIj6R@fpDzZRRF?~HUGy|Y<)xWW@f!CHPhE{ zsvR;5Z`D<+a`+!pZ7Tz{9XLL}lP_UthN%!)2dtOLoNw9_d`kzG=6m1ARuRqz+r&(W z4ecK_oWXv@XC|VgDAu1xVZzD&sR2sTKb#su1^b^NSo#5odT#^pobTen!`gXy9WXsK zV@vFYOTG6EHZwol$!0v_g3fty`GvEs)|L1O`*rwZu71|XG#N6izCPD9u;w3Q>>&Ds zIbCcHOeTdbi+s^clEay`^t5wOW8fN&~3m>(g z8p!*!N#2=zgLxO2tFMB@IHZ%ZcAoez2WhmgZ&FY-%TZ z?ILN`ST^SeyMq;G+l~Qc6*W!x(K{ADQaxj*hmQtGXiP$xg`G6V-ixiVCuOo-_N1Jq1#4rDwIxop!+N2}d!wC= zSZ>d=U1rCTR>B+!Ne(u6Lrj6v$f%hf=e7Brn8Y!G#iSvv{KYRET!lnX5ARmCK=m6O+?)NNbhB= zc6UshxJU6`AwaL>s-W|k=~;Z6$;`AgkVmZ^UF=tK@4`f7p1|7(m0YECK&I2mA)pd_ z-?OWhD43BiQI7Lo3qOHr8n8xElpLl@5aG#II;`bC!1pOMot`69|q@ur9r0BDmpmBOvEZo za_#A@NyYUu1+tUh404?JUkYd393^L9afLH(HsTDs8D}iP zmT6(mm@pyLoHO3WinW}fr6}$VY%agNS%vpToS~wFbH+xj!h|!v2;>oQ26mQz=AnKI znMF*^D@y5*GJNLQ8^>ll)4Q{(#mVXH{7++26v=@_RCCb375=y-O8&s&3V+;U#2;~H z{E-)rO+aQy;oK6id8kCWFkhf~`5YAAad22VNinP413HP8mN*9h3vfmm-Wzd-iUQ6V zU6Cp^XQ<%wOnn2HLaI?B4GOnR zjgniixWX+{jkqP=j9dPNO%?{XL@>{EJS8kPxk+IYEfH~(08xNVrs2I2o2a034!9S| zQL{-9H_tOKkSD+;>ZwH$0p{$1hIYMuRwh86j%SlTia9-%zZ*3jWqr2xhZtC&u}@FT zDq`tB#^f}mAB@=q<`Z0c*%PKV!k$LrPcd$*vQ9I|{fZ{{plPrs!_60JP#SzBn`!DM ztq>Op0ZWRp?i8}zLyJw5=TMA2CP}sA1M6C*HFS{&rWG)+#NP3!?Ty@~UUTek#lRvQ zZ7PnG1n5)Js`Q3TZw%}8h`lyo5lH1(1uO5E1UB!Ng1#*EQG09u0^gCw3kX)+F>J)6 zcCqQpN zDu$xAs$B7%-Ra=@MIaKG&Zv@YQb1=^nRldIRf`yvkxj+XPFfplo*(StTxr$>)+Nqy zippA(XOjJIFso#!#+YJOVdIC&SEijU31~6N#;iJv$rlN% zc7?r@k;!B~zNBU69ro-dySWzoGojb4Z?q&8{Q$YVdb$AeADH4NPH#?8k;UhmghcZ> zDLaryG$-w(wxW3hZ$p>1rb?|+TCCI-C92FRm{Fz5Zib)0N?Wl;64#M&2^LqlWUCRE zfH}p4ONL>yv>cZ(>pHvnmhsuF%PM=DWGw+jrvVr-PmI76L!M9(!Fgg#puYp!xIj<2 zCXnZ^<%xzwG?Dnd05m-Dk-`(7M#&RcT;YjNjd%hKBPKlYEH+Ea@dPw{ZpYqXX{?JB z#?Vqx^gMRIP*^O%6hp>PQNkJH-9V>H7-Lf)&tJ)U2IugQhZ^(;g)s^>^%6lv^&t7 zNp$H|89%J_R;nHE4%;~$vI75`w!hi#_v{(%&1`~Mt=JV^vNBoWoA!9ywglfB16}RC z>Dbb`{z6xyB1|#ldh8+p_~l&R3!j-R+eQcSC|obw3s=M@8im0MqS;dgum>HL}(5Ceggn|jf((W+k9I>NJyF)di<>O1SJDm8;yk^ zyBJBs#X(k&HOX7C6~s*Qr{(J5XXjkkZ$d0JEEPyKDRAfQL7q$FdBwoC+bjCA z-`a!>fplI*4CsQDz)THe6S+2$VN#&?SmIO^6YR`A_KZ}OFD_~;uiwcfE8B_bYX3e+ zA3j|n2rRi~TvfQcOg%iaOpslWQUUr#d|VRxezBR&b|-5dmx$i7H5nCUV7(vCnx|Gb z!_7HO3vaFNa2EP#Hrv6Qt7+XeRg0|Xq!}#Kv~Xv_rn8e~p=${K14muV98YejeV=Ta zx6S^vRdEvwXqipm6!xs%AFM=qfu&LJ4~AZt>r!uPSk|$rVOi;`vzmI=C-e%cpPf?z z@=Kt87Nwy2*_Zu1oOC6U+vU7~fJ2}FZ5rHB8&s|;cmV->U=2at({YS6FRQyUfx9zS z@~mPUqho_Bobk z6~oaep51wNF%F&L*~6qjQ1K+T>B+N;;eh7pSIj$|6Xc!acquU|Wz*n#^0-A==Qv(k zfLX7n1|qR|f;4Li0~M4{#V7K-V)UeXjyNv}ycaJZ2CmjSPcq3Hs&_hi^Xwul?2UgX z1RS9qeRx(83RZhVur+F=SyPxs>+H+3i$J6>wbt2>=M|wyVH&Noze)C>)`^VeIGJY` zAz^8ggUvC3XB7cq^CkzIW1uu^3Ik=6uNwxL1w@cj7^s>3*&TI> z+!Om0UO)sqg@r1a4!1NryXdB%lo-OZilJz9%u{)GF%Y$mIn*StNXHz;%ZTA>Cr5U1#yUVnRUI?8_ET3({~lFCeBtt6)0LkrrTg+#YPzb9q)V7}77#xg!YX zJYGNyMyFh!Z&E<5T)M7E$VgEumql#pom^h9S1?(vTNbfl)47ab{jN+1RXstO(dd&G znSe3YCqXqVD0P-dUagV&ROQR@QJZCWkfr7&8(M5=^t=@te6;HuqpmY16_7 zs?)Pb4~2&_@aNBMu=LM(JEKkD9mB1GyBXFeMoz1?;X5W+n-;FG?$CHmYpQcwqC-4FSCV~Pw74!;TK)^&; zLr?{EUTKn7ZT`H9=M@9d>Y$FRc>xg+Hs$n0?m#n9nl+8-^v`Q}0Wlbz{yB3{meaut zi2$Xs5cSjHyv`)M+VXil&nw0gs(?EF#j}f$uytnzo95rrtZ8umFvO~J1J5o7B33;o z@lql@Y5rqCLDkcFqe%fUf7Y-y*K^aYW3sdWyXRb@n6&2xo>feOR{wNN;RQtK*@E+e zt$C9)YZ?nxKb<%8>|!Wtv*#^5uLwmNQ=2`fn&b^pK%E6Vw+IFEjz|nB!Oq)wRxt>T z`Z>)cd#L*9yq#wk0ZC)&lew+Jc?ZucMgk^J2U|8dxSF|BT7XrK4EEx5Y1TBRQ$p|J z1;oI0O6c9ZfC2hYOXoc%+0~ZL89c8TOQ;s=n8~w?kg&-Y2b<+yY1T9*QbK*aj2MkZ z32o%rMQA`!d|IB*`qw8OAJ`|EWm3Rz>7;=_o97i{5o@80ml8t~YoYgkeqT+-xxul#Lm)5?ym7AL@v#9er&_r(l}4mzJLuWE(!2@T1Ycvb=P%+JtozQ4>1 z2v`UTsI|{UCVAD`XA{pW2BO=1e}xwi1JPJOUp2|D(?DP21;l`K8YtP}7V}bKR2mg@ ziAi>~3c8f%6$1)YL7lJj>|!Kp8>saQ*jzBlAJjvM&}Amsb(`yte_2&DVJg*qL zdh`7)lf0tM_qTZ&F&5G0`#Zdh7?auv`mRY{jTZVI&n|}J*FrN6oA;7h30=uwD@Gim zggTt7cy=)gwH0(V&ntelMh$)6BzsT|CEof#o?Wx|zJ})(;@QPW)b`NLCV2&_ zsN*AEMg)h=>mO{Ck9k%x6s;}P`H4vZ^@jTvlf0S@_pLm;2zCb3Y`A~Qvx}h%HryTC zq-EHFfvxyX;b%On7>#VReLF8JhNe?Pn@tL+)KKRRo>vS^wAubSFCzw|(?`FM7GO1Q z-can=F0DfKQBY3Q`sjO@uGU8(U8RpYzm`^&p*4=~G|6sk92IW1mz>33f2>u|dTF%d z9<9;xOncIeR_nuTV_ecjwgZ`}kSW*3Cr!a8V0Yx<7EVk}ZljzJw83BHfO{^xDIuwK zXrR9XnUJbK2h@!Xe=)f#8&gA%{(uAjADPmlKRHle3p?;rXoJweG+<+HXqvmpX^#m# znTYNNR}2Qbbb7m^ybQ|fG3#Ke;@CiuxRQV{x5YG&U11x=n;ILiC=VN7--^&cE==(^ zrT(Cisu8&tbrm+Oi5GS6Kpyqkfph(FTT(GmiN1li5gs&BN{9F!TUgf1$z$0aFDIV> zE-24-&FT(+et$W+ANZTpEK07n+Va{kYeD*P?AfN|Bqc6pmOsdu-($o=O&dVV)_stZ z#X7%|oMD~JdcBgIXMMTp+*gugtnl6uuO=S@f2O~hTwK+F@Na_4^n{DYUwZk)myWJ) zoaUW|Pw&LbEWF%@mk01Nhi!i~c_J+KyefIN4GC2Rz3>8q@7{ zSC1dprO}IBr~IgH^inDN_$x=(U)eaYcQX;qmM>23468XfE}P5Zmn4TfBF8Nej>uTk z5t*13-iTD4xeqgBK>R>DSrhOMQbM!+1tYWjtj}R*3;#tjGBeonOH%t6B|~$F$7D99 z7>-F*Gx9N6giWg+ld3l4nW_SrIGba9ARf1X1T->=KQa#e4jE^vLx2Wx3smn2DXB!p z@lJxb1A|Y2KmIVPNh6$%p1eBmR7&w2Tj#BYu5??yx4{FDa?{%QYR@l%v7(G>Jilg} zMbCr-_yJbcEo;s3Pe5VslXw{qUV{UBAABGGec+w1y!0tdc^WSZ-~ypfGwQt0;?LwP z6cfkCzYIU7(W&_oVKuw~K~A(i_Dy<;_Z|47P~}z1uYd=q9D#q{m6U_->jJ~OuzS`8 zr6J>fBhSAH?xuM+!!;0W7^6@oZP7e9>oa(8yO*TUc;uPwRF34&MEp(iXA0ht{J9P9 znjw#ZY6sknX!N7{0)B*4wo~(<>RWhlJH{i}12@VW_F|re_|_0Y)B>Vszrm|8jKC52>*tMlZ$PMdZCD2~zBdLhR6G{$ z0bS6jUM<*Drh((tOwQ^S>ppIn|Q(oZ11j){KqA;1quKT(b3 zFr^{GI6Hs6n$msNt|)}zM<@*2Fl@%6_1L#UEoB>~7)nG{Q*vRq6PwpeBK{P}#0Rug zA`;(($hAL9BIa|6*!}O7i0l8k67kr!z%wd|cmn<=i8v7NNFtt!cP%avufew(NknTh zo8?SDPmzPfQIX0)WOs=itSwBJ%E4f9p&Wd;FrCZ6?S<*#$-&WrB^m?;G7*8Zpq;`I zfx%PjQVED>tW%Y!KuI9sL3{Yi6~d}ntJO<2vlFimwpG?>&#ca>3TCH-lOy(f}Jh4leF8d$x$YJ1$xc z@V?mv=_mXX^}oZ&BPwZU&4%A3?NacLq+KT7wYao95#MSg?QHAYVmvBk1#2Ml`Y5`e zO!Y$^S45srW<9k&qhDJZ^H#5-jhDJ@ZaAExh}Qfw1KMRRVx566TZKZ@f)|O(NR=6D zoZ~iRIN3=XGfE5m)|gW7dVF^>UIyU1&jdMC?>qHEC)=_=CZ%M0>{Syky*%&*5sJ0r zKl7p-Sqa2N$z_jj%m`2Nc4MtJWr#FT2zz28e#b*&w6OS%Kl$%ji1(N^B?{g1+H6Jq zVha{siL45sUYnYE zhQYEs4AG1HEzvf|-WbYj6kI1^ilN|AwI3H;gRo6a1lQStJb%C7DhLX$9)GXk z>YDS96q)#L!SyWOwYcE=2;XWXxNPHc*uIT1{!qwiYjaYfmtn~2 z5*aq7XI62+Ss>@8$Mw6cTg8C-Mxhp263`;|;Op*0CGQ7$z0bZLR zz-y{4B&=&{@2t?UuKqmgV6KqohSLMVe`qaAf`x2yv{gZSh^Qq6!T^;jc38xx34~7; z;y=*xy|)c}-kwy-?0vFMwqsWhWfS^jwJA9kiC&BCG9KG;KDOfqBrgq~)l-`cWy4NR z?8fjDBCNSjRy=$DKjpxMFyRQY1jSr|7iHHzN7Qcg?mDOu7c4i@(Z8m{7q1r9NQ7`$Np zi~_C`kuu8794ytV<%jrz1`Q7hkx|jbgbHxYt*MQI04673$RGm(AR#gWdYBMEC-w2$ zPtj2Ew492WgAJ&lgnGe1Hsdn&xBxc+r-M_ckHF}~VevS8;_t@6nQZ(c_KY(u?)WGM z#+#f-s$I)#9}bcCNU*pfoC`ds$Oba^#Xcv_o#0M%w~7Ms29B62*CKxPOcUu7EbkZe z?xA`?5ANUYfgzKJOrU+qA<@gVkU9-B;1o!Z^1BY|UBmQH=Y16k)Su;0FB@(E6%xXR zN;17GRwR+>;01r$ppX`p?nWo)2Bv3W6Hlv^!wVKC0j?TaV);!@_kF&pY!yBe6mW!8 znU)DYIL)ACAwk-*8t4w^vAku)*x>*`1iaft4tvMxS?$xbw7^6846no7-2^k8LWr!r zPnH8e8{~jcoq_~CMbktNL6qoof<$x-LFrEF+=WON&C)b!)5J$&iMW*H0*yFo5aJMO zZ^DlAOJFU5AM;bbf!#MDp3Q4asAdydXAf^$*fu-I>MNYl2T$LR1oub!{^dwKc29Q` z7zBK3U~@CGzk$RAw(!pC8Npw8SRWquQKC7~mnTTUS7JT&yN*q9+NzlIrSI>YMIxM{BzM(C0dQd>GO~+=E3LT?y6mcrG39fQ|3f&W&+dZsLS^Ge?1lwl{~R9N9R!vSAx5+p+$6 z+4(u>>IIlK!JiO6FZ{%b+RY1ppQ!TknvL9{veg)J3)*U+f*nM33dFUB-+m(l)uHn4 z!rztOLOOTuf`a7PwHRwd?B18~ZZ+P$h<9Vzgm=r23;jTZx6o5b>*=&siJv?;>&bz= zciiV|&hNH+;2V!zSF&;S91EMY%nm`GfFp59OaZr9M!&3X&?m~$nyoI#9%6elSMe!_ z?@9Db40walBz=PE|IhhB}VJS2ow?N*%|yL7A4dE4O2fh1o@a zy+>A$Su>;975gez*%iYEENaH))wd!v(6^Z4Z%V!6xT+DkarsAVSQF!NY@R=l$hf?L zdWIYb@itWIs$8+eyJAY|@OQ=1g2v?zf3I=5IrkrHT<#D3sTNqL;BT7V&cZvI-Y&qq z7B?7e9wK?Gm zt-^Iep#^*SCPHftP}|Z%Ytj0ge~i$2B2N)o*nmY3W7i9X)-#x5D6~|K$c0uDHmr%z zdN+{g?-yF&$?kWh&+Pd33ay9p{;@(UE+4o=rDY}KZxUKLct=9Zfp;w~vRc26JmHoZqYIOcT zR$Q$>E>VfAHTavv)fT)Xan+1>EiSGS3*fDW;%ZJle#t3%X@&ePkygvQ<@=>oL8Yg& zV%gPiOO(>c(ykEU!%!3Lo=WfgxylEjbfb@d5K0++rXPeV#+JB?)%M6Q&r}@^_t)-X zQ@ZC5vw@1aqep&z7~19W_&VDAr59_>oxOVI7uo#ZpDKADHBqu_>#eW6{uw1e zYvZ@GdSHs-#DYBMpO^W>QjgC}CYI@eJj%o(`*xPH82@vZ^4+F1P6E%5Bw$TX7P^Sk z`*q_|PiGqYXzeCTYz()=wqae~u{&Df$B>b$`{nq$Tmxq4A7kw7p|1;y{rm|>P!03h z9#GPnhU_eO!P+~*g9xRt3mLS{x(Zm`$%*aR!o4N2?BZPoB>@904G#db?m^e-5U18Z zbUN)Wa2;o61_dJ?Gzfe!9R3R!L*ZG!F>GcJIE?w=?t*hWl1Ps~f6$0w@PDH>5^Lp| zDr@Ce$YrXD>0A6w6VoBQqlxKvybD+>L$R6IEV~PBmM#apkMJiBI|k6>|A8a*NM>Im zvj{A=^sm91P}l%>Hf!ND_+zyO{<5_<7iHO&7QpG%vs08{1pzYw%J6W`tCHv@Ax`34 zAjBQV%QkU?%d+H<$JrI>3D=Gunqjy%db1{}Y9BQI=MW9s)t78Y8ukRm{>K@Ewm zLEjz8&vvpIkGNnWcyalKv*AnTY-WBo&LP7ebM?b8%^?{wtg!RcpzJ(BxMrTy#b&h0 z_K$JeH+uAkg1k{F2>C<2%tQ*FL0X>0%X3tFz)_AwEGh70bU<@yz&*~Z$hZ)Lqx$GH zD>_(EUyiIg)LRUjFgSxcv2|@&O&_fFMrty05Ih%B1P*aIibGu0j|H%8h7NJuD=yye z567l_ZqG^yxWV=Foa`CMUiq=01Do?xK|A)Zp9)IY$e#*w<2-{sZqKRgqaO>LEDxU^ z`LQ6E9sd*jd<`!TrrM4V!x^r?)6Z~|{YFR7Esp(ry)&hI1nzJQn?~&pH!a?g8WNWL zMmF~s07~99Fn>kryEBBuKZ*b--68I70pSpk1PMiEEOBo}Xv{ z8WW^0acb1y`r~j;!sNy4A1s&FX+JCc z5k5uJr)~DnHduL-;`e9HF>-wKO&OV^@_QQ&Uz>^6@69)^qto|vM<;tP&yma0a~&Pn z*gS`Wx$_)ORt^_m$5N-S9{zu%)XBQ#!qX4&G7~S~!KL6kPyf45K3qJo_r^WP4o!S6 zZr~e_o!I8~c>BKk`cSKw++FUX(_n3b|AKoWHg7~;bGIT(lGogAcxUJ}S9<^%jVudv zN0tS;BlFAsXdw+N5?H`xE`ep#muIyK_{hP0T$_u2wR^EVS+^b~KdS|#Y>!C?SBAErQa3(VA z5Ws0^nf1a(=RZbf9r4R7Y`~&lp)tfV%U%R2hB8alh+Jl+K?yUNX>XA3o} z_b|m!N~s!=OR06(uqK*Sb0E*(FQwW9rBtUDky25|-da-hkM)2nY!6(b5>qbxO=7AV z??_Db#Jd(3Q+4=OLos!zDChwfjg&(EmPo0k-HQVraLl=@BrWul8aSS`t3mL4yE?Ai zQ{^owR2<)QgN{4CDTB_`@$KK(0RC;PfA20y4fTE_3^%d|c9%rr{dO&~#pw0V#vD;MtmPlNiE?4msPCtfD6oF;d;Q4_$EP4B3&!UkDKR`Mk)^$CyA^r z4stlm;)Gjkm-u|1D+>R&2eEapLE-TdPR`%MC^qtc%fhUOFxRnoxr(xe@Bc<-6$_P&coKd4{O~_uOt7r=OG3C-`-^4>z2;`^J-ZG`nq{kvEaDt8yh+> zv5+ksm>A36UQynTE&RALp5-kr%f)B$lgSlWF~~3Xyybbv^PXp=XSL@8&xf9Mo(-N& zo{v1Ac)sv_<=N@^-E+hnV+AC3yu{-r8!zqfl82W9yg2bvgqLExbihkTyp+KOnrUF4 zoOi1?w=H^VVDHbaWOqL8g3n<;?E>e;XI#bXi>FpU*C z@QiN0xy~H62vfR01Mvu|Fgg1fmxE1w#^p@ty}$MT2d9r4>06eU%?`j5wjM9(&%))! zXIzD>>RBk10mbd!OaQ|QE>AdtWj*KeVobY!EPYtwP+?#@_#Ut$f4QPs#d{~&fS4J0 z@xlchYBv|N3qL6DdvdHh#hvcX3XPg%_5P;FG1>_0@tp0!|5O zgF`pWrIC5!O9F4EI<#VA*>ab3V?0>guhtfTEFXn+_J!fssb^#ad_hVG)!%-mOxZ8;+`A|~h~Cm`=_ zInH2lg$eT48LcvKC`9I~SIePMEn054_bpfZGc*r14iN8*yJC2+XZHmhAY{W#O9=CP zpy!atJoxJ6_y?{r;0;WWaqP?i?F~B387gpK`^#M5TrY=h|3Je2AnLPyOfGHN1o>U&5|NZo3e-s=Y*%6UT# znEctAasHr{zrddj#w2|G*ufgoZ6)Wlau>Rb-0h=anHS`g3|}Q@nP73hSKAJbS>V+M znBf!5HMP#jUDw~@IH^i4>-2ihU_?TKR9fo@_}qkmg&%=pLJs&*Q1OwR3g;>VDlkDR zS9D~2VL}FcuR5xJ_*PEAmK6pRP=dhylL3c0`U?^?^TFmbCtfwYF2o^D%L6dsi9Jcp z)FGXo*6DM-P=;uE{&={l?lgB<6hkekgH&nT@wuE+gT?*Q`74<`qbRI}*C&)m;D?#d z0a9Js_Wk|~Q}MiQ;+=bzJ`>igttE#IKcJtryBxIFur=35?OuachXg6_=m_}U zgn-xYOz?}HD5%&fr{c~%22?;oWK{fMLdEduFodHZV4s|TFTWG4hqCqw9s*;DbvTe# z`Xv?2e&XC_x|B}iyJwwV|7aJP1Mjbap~xuhE3iXHOq3l>*2J~n^7UPYRB zpxn=R;K3T{tX;?fQeE2NGi`$b<3WOy@zlssX0dNKxH3Y%9|B9kXU>E6B{`Mu&UCkN z7e~>;-Q)xu^N}29u(%?p*uhPJQx)9?O<(sca@Ev=t6ijxdossH)o2@c^Jas_g#>Bi zszJ}(=&ID>UH0#QD2f8~xpL4mHyMD2gs?%=EcPWAMdDekVryU)Ywa#^cW}F+;Er)} zVv3qgrruzA|1|a$2Q8k)w#9=*hKvKnk@L%q94*zW<(K{24VoSkq#A^djIT||nDZ%o zgCq(H?v+#U^k)VXK!TKc)C3Uo?BoQ9nP=ft7y=|(irpRErS5J~Fwf(1VlMeajyYHy zVrF$U*Pag~R@BtO$%9CxOcRGmHR`wqhLKS3+`lz^{G>ha;%zSG{f3kP??*w!YB?3L z+e}RlU9Noji%#cYg=+B|ZwH}j!FCw510?9FGSiea`kcc_Ti6oQ`IJL}uUlE& zZQa>Xh=%PGU#7Okji=;==WrxXTDJu!6Etna?C|d0@j0v@)%S>z|^POhFJ4b z`1F#h{Bo0CRjz#llp*}o-dXM3x$e9ucwvN`^bcQ`qYM`JE6TH$>P6jhUw(hX2|px=Z9xER})42 za{ViMep#}vyze9ql21Q9 z!7);8TBhl`*tF5tpRjqrq3|>YEkUf;t9tgYI}*t^pcc#VJ6|(kdPtBmy$jZ73(RL&4){%xtwkWb~kl}<35rmlxU>6tB1dM@3(2(Pzd!a^ICTh`P(qq;B&Zx=T0 zpH*EIr@RfI6x!MFw%Ka|F80uZnl3!Ru;yp47O7fw9}@ulV+WkY@vS;8yR1sd?T&zlTGus*`Ky5 zF=;7Y<)9}Z*vr}T;bMCdF0of9-$Ss2Yw#_1J=L+$x921WyByQTz}tOi*Erd&c(b9#>C5O_$htfQ zuPegp9>mKAH~o#Q}OZ^UM69-j+k&E zX4!&2Ut0h_&w2)a_Q1Dt87P01=s#~#*H&wS|z3a>4S?7tBx%ezD6~Y7akGFvV76Jq>H1Ua6N2gIU z+W#Mr1_QE9$;450{y4Y>AC$Ag2j!lBvFyq?iUYHTEnQbRA3ql7Vy~`op3KtUQoa-i zaiP{Yk5Ml03`AjWb^-;>X&Y;?z}LCbEtV{c)n>8ASgdf9!%o~$o$Ga4Qc^7`X_k~S zOL~SSy|pF1tEF|OrF9!i>tah*TT529C8wPwC)bjbXUWUAtreGY$+?Zlvh~FkFk_jS}Ln7m0c{A)%1Zn+xj-ly|HqY z@?AQs{=0M(MqT}3I(ne~GTjx(_o|aFhU0)vx>(`Mbl7@HsuM0s9Xr91(;rBl9%#Ny zXH~vTHw$aSGcMk{@s9f7F1({yJWn*i@qnIIB^GYTsel}QAfTK27{EE6^E?-LF7%A_ zjPi{3T;lO~yq?QE6FgUYuJK&w`IqMg&yAi2&rP0NJhytLdG7E`_uTE7;knn-=$Y-g z&+{M81D=OGb3G4x9`!u#dD8QgXMyKg&qB`&o|im}Jg<0O^Sn-H06O(Qvw2&GRs;K# z?_W8?%3fPsmdvItE-RV61WqPwSzP9f$T^?=cWGH_$ga@?rRbC2zhAPuopwVYERXz! z*nnz}{15k)g?i*e4Ko+I2C*f3?1_V3^@K)jOptDU zsG-7Yxqx;0zAP<8eazzlmcF*EAG`27dqmFnKgtpR>koMo28;VmbE6EcT+r{49mR+% z3otp=qV4trzZ*0rBuKkmi<#~DUf1pG)<)9pxpJhde=tA_31K6pUavT)ALh{?yf{V< z`?=rb=z_)lLw(?nx^_IUrK~SoxUnpPZ(;Z5sHg&Mx4V8aXiP|uHl_~l?LX-yQ)I_0 zPM1UV95R3k31LH}eqVJ+H`*6&DjRr4*Qj;`$H-w%`B{!GSlr+5Wxom<@-iG7u+Nuc zulqJ)>~rPV-~Gh^J0*xLE5JWuvlj>yaRSUT;sjH5L#GIxxm_4;I|o#)PS zkzTuS}XhBIx&(U9{w z$G%B68l&~{>&HP-eOds5dagMt|G%^4Y0YTGRSSKHF{-4<@7LCPQXRq$Z-aXD@>C&&6sIe#`|S`quENjfn%iV zv^?{|Zd0Bav+U3%6E6tM+eu3i8}O~3XO3!*X@;DfgWsBxvu9oX3l~L4PTq7$2hDpo zx(<3&PSLzw2BUxyM7kZYomf)?Atp|MX-~g1YNjyh)Vi%}^rH;iG!(z~$>2)j&W~co zew#OsNUhVH+)NyNX~kQ;_{mMxN&b9Ky!Q{VaC+>XIIj(h1z+qJ*)xngx0Kv9+C@I4 zZ{p~wI_>CdfKz+Ii4hW{B2EiF?_Oi@?27GR45dxoC@9z^r(ou10@i_t@@ZWSU(x&; z75rk&4_r3c)8^?OQniFI0lD2=b$jMbKRi{@L|% zoWbIL;qid+_$!S%5WzqWlIqj)#r_Qj(gPBt(nE*-AsPCkib8O{oCND80h7Q(x%g1y zSH#C$nfQSC1Ag)0bQj|Rk0_?0@p3xco8>JYEbbQ{&u-R_MmUC2Q`9K1U2gN@u$7MrH+KafRYwGHMh$2kHGFl?nrrxWRPy7OPxi(fkMGGlw0>nuF(5>0f9 z6};g@Ivu-yjl6e*#r=cn(hu}}8SNRDPdGNJM%x*K));guCP+;gTGaUqWITCPCtUW* zX((Q1x=8x&xB0^chG!>G(?wJEqGh^`kUv13RnADcqK-~sEe|M3!j2iYT+TGX;{F+X zp{)6%4NcLSgQWVj+%symY0Eno&OPh4@Z7VtB(a}X>&L-S#i($}$$9jBQ*y5R+|@fJ zJVsKJLyYv{avdY}`6|Fj(Z{MdUQSf)Dmfzsi~FU|t~d3q9&LOIH^)ZRX!&QwTL#hx z5~LHN4s_?Y^`MU`CdEZ^>d4-)DmGRu96c_xXMJn2h02U;?{Td zO&o3PiCZ{0sz%Ef-QE*u6!q`PTUHI2j^{lt-M1`dM-_MCJ~;*ZRvPdJCP?R19T`uU zkP&U*i3M^Bo?2l*0VN33GzKiC*8@TPh_yYK;KT`_E-7B}M!sD{asRy(cBjZKL?gFMKV|&eG5AlxSV4a!0?k2|Ur^m0}0< z&1YLp+|D<>)XC}V-pR=xUj#QVz|FO;mHYv}YVidh z;N_l|JDud~R_*j%S?y#=i#pxF4kDzlyE=U(-JI-8EH<(UDyV6KyBN6hZ9dk?mg29& zc=@!clY`y$D%=fwwNqY9@Z+Z8_>o_962^oM_>m`prPgha?CYkF;;<)o^2hK_=uTc* z0V(88PIu%^PIr;HlRFhp@;NtE9}C}|41Ct~0ajOEK2zr`Yv?ZC@|@ZHV~pL1DWh}3 zo~QU<_i3))8T7TD3_X=>v9z;TTmfI}*uZB><3m4F+SSskn#Q70yIf1VJWIQLOMZbR-(ksj2K}$w7hBqwSlV|8_+OXh{RIx#F60!I z1GXXOw1@-tDOejhVE4m2a=`A3cjSQm93Dt0J(?ix<5fZ0-}JogdDpYTv&!?nXN_mA zXT4{mXS3&H&lb;@p07RMc>eHO@aSqRUgGeQfR`M+~|Py8I+oyRy85y|@y7PFPvqfh}4MVdST;2LJtgFkveuB(H>@hgL%7 z9;?br;=7*sRzv>&^}d4q9CrRHNV*>{JuuV1@b3E+<+*lm8>lTJH}AYRl~tc0274_V z@j-dNqX@x%4R)By;k&@IN~uh+sZm=IT`=~WcpX%mRu6o2O}SK=4i@+8sQDk3hk8@j zvSr)LBk-p7aX|ELEuh06mWwyIAR#iO7p^T2^-+f=j3yNO6LP@4))@eXgs=hAI%Uqf z@=$kw035v^@M1aav)0Se1&jMT{_qBUb4C_-{e6yzUasx=EgKCQ5)z~hse}6JdOg(0 ze1MzfQ19Dd02LC#hDv>Y;->OYkN;X$^m+NfGm@j)vOFkg0wYtc>ma>#~WGf^mcNn+cq0Og@mx7LdQFt=VMnH#eji< z&$lcmM;|`DLQ0Ir=)ZNeZ*103y(fgDu~cXE55CwRLg4~VjUa>qP!nxn^^-USRHc@4 zx@;@guZQ8GeEqLOKf(n4QSE1*CMV(JEe0F~2~v*IQE{OO710J&zeG+z!KVfUP=d&c z;S=@R+oFdsNr^2OW@?L8vtq7&`neSxw2v}q`mMZagv!;neey007Wd2BKKu3ZE1Fp8 zjN_szw8O>;Q8|T9M35lmIUV33f9L^66BhkxIpEGm3;<(-)Yhj)OmerLj}ozx-4bEZ z-;h(&@PoXSgT?*Q^%9O*EM24Bds@qJQk7aZDgD8q)geL3CRzd5PGN8>- zm0GTG9Wvk=NRV=kmH>xWN&x%J9^jfN0-_hliMZ`|10pa%Dsa?P5bKQPRESxpC3d2^ zm{9YJyyb(%{j75t$1G-@Xg8($a-3A9mUS|IGiY^8khZ#xf^jAk9M#U$S#mNee=#5f z5~L$QN5$nPR7ATm<&_ig{;viEP=ZLMyA4SeC4kftC%_~qPB2rNbgJF7&-AL@(MLzW zgEx^-wd=iI-j%`P%8+u9iPY$LYAu@!nwK&KMiI^QzZ@%7s~uLOzAHC7iaKUREwdgh?;B0< z^kp0x)uL_ikH0k-Kae0506NSk?18oo!Cb+P>IBtBIr4(N2FNi%DuLC|Y2Let%P#S} z*AgMrzmZe3eVvMfUgXi9ulNXqou-8C#8Zt z^eHfX6!=rB0(zeizx7K4{E!efe&U=_9KV=zc>MIq(Z^3Ok`kjajcpo!=e2vgg=ZQI zzSuALFXq&Uc#7>$tmqp}Wc6xJ0M)4Fraj*n^adnIdqa!gIa-Rpf*qCL=>RzuPwX_H z0usWeqRX!GN{!qkf66yjuJftktJ4(%%(f_v`oHP<4yW4+R*9O z@-`4E8>csyx9_9jM$K^A{m7D^yg?67k=kgcUa6J9c}L1CL*j6O{&DmX)bHkGiuAu( z*HuXQFIZX$pkCm4TW0J(%24WaI99(M@y6H+-PUJ>;klmX@1(bDdX$ZTuaOB&h>##{ z87OsKNsoI9fiw&P%QkR$6D|G7e(MM4K zSWf!zR5{9Ealf+sb5ey?Sw8hJ=nYW>P~XL&Q7zgA+>&g-Nsu7rBpv2nDbTW^%5t

8X3qyX4$p&;!vVEewwil18k+mKgm>J-qd@QRGFF#;+&ib?>T_b5?mt?1}tpY%vVq?>uDcV-!@V25THUJ_SVIDPN-aI)NY zDo$cWD=G@v$Q2b1-)|5e{YLy%gTEF*Q1rXsg*=<8(HV2&j#Ajc*Ba@lh$E9`75{9XIF1!rKpWotTHda{n9%Q~1a4;Lb;4!@W0xv&c>f3mCE!_E* z^vR9Xd;M*76!d7k*U!cE9eJ;xhj&8n_3u!CkoP*>k@q^?MdrO8W-xSEcm4lh=q>+s zg6RD4|4#=)--CRw^2IkC2QA`@pI!~MkuQEC-jOeU0^Wrm44pN9Tv=%IjAwm5sT^eU zES>!c9LJfDmm<7O!%M;C2`8|u=UiUax?fg5mOdZlAgL=~632Y)lwp}3%`t{_g~}4s1j}OANW$x`|wcCq&mEpO7PD8DiXYFTf^<44%rm_KNbcyQw^PkI!nY2^R7Qx~QTjY;7Zsuw>FY;3hKX80h zm6ka+>@sca@~z3m_Xlk#s^Ee;k9svVw0%>AwHsN6U|J&wru}CnmPa5z;=2YWav?=C zzY(xIJe0G$4tcQ&a@=@|FcN#79Qa_EH-wuJkf0aez*u4n6$m160?bSL*O)0MI<0B^ z9{un+`XJ^f@TL)}P`CXiA4S39{u%Z5z52N-+DPU@I5w(AJAypl8FU*YNargZ=+)op zL6hG+ITc3{gMFkN`BVE0kV8V)$VsLq@7FU$ON1@IT28=OznP5cV0k}ZxDM!>INGq~ zQ#m-QM#~o)4+w^v{d;-K>HvGb*8@JPkmdKwQ4jpVfF~e9$`fkj#1r#>s0=+5n9XVq zzygqBPe&iH{24j^kq6~4gT?*x?G)Mc6m7ur*EvY4PsK|d=0 zy7hAWFaBhzH2k;imi&X^X=rM?h;s%U(o2(;2wVQOoT}ds$yp~@+%HT<{;VIH(QfS= z;@GGfEywi!#b8)Mf^=AFLFeBtW16Gd=Sk`o(947*O!?J-1W1UCgga#t7(6#0fBs=@m0Gl}D$T?fOkWYIqp(v!V?{-kUdzP%*QnR7v|T zSX>!1dG{Fi9Xs-CW#8H;LUj-47^yn#*m?dBLG!{xxwO?H&!1_Gyqdws;Qil^jspK^ zIsWKEjjQpaRGoEemCoAP67j{alY?KITqSSkV0ph(oolVq8pB2&0mg_TzWD7N8`Yv^ zjLEht@q!Byq+G4VoX=#u!Mz`%A>lze3Cm*)NPvW}NkI0<_uQ}0AaGXBW{a&5GK&>o#U zCV#UW^o8*Tpdle_(4>$pi`UDJmIyAsTTZ~`W-Jjb?`MfE33`@@HoEv>4vwnPvc#*2 z2CWMT($>|1&Tpj?c%MQKDd(u72+y5%Y(Nha0zcf!05~K>2K>S#eQQS>Q@mIXx)-p5 z&^87Mdff>aNBm7`k3H1$ng(1V~AjRKSSiU)-y!3@fhyn;HVlcL;TX(pm8BV z+PFH<7i8)|A63}zd2-|@v@t*q31K6r3H8A?dcJ6h;0rIy32>V6MXR|oo+wtCP<72|u09QnuD2FM{HY~;ij$LHwzA~do>byQzf z{!UK7fgCx`U~xZN+@Gs&;b@~N9O2lg8ZBE~muJwpkRWYbHE7z4Y;Uro7i}1V%*MI^_5O`=aU?{Pv3nY+U--78% z{}7a#_LIqZiF}#JONcx?$k&B@NN8)HoFB-efVOaHyPI~_Xxol&vI7W`yQp!GPd>S)PGOE6NiX}LhEcQG1pImBX=?7zmL$vS0up)c+ zOoMpe2~_4q2o-K+5c9hM1Anizsc+{VjHzN`PwS(M{@rxx`l>UnzU2_ryH|y?>G+LR zy<*wyk3qA0eFI!x{OgdICRK2neNCpneHOss%wjf-_A7% zzg=yqWb+o4wXv;l!`vGySLJL(UbA{P!Jlc~&2aVJj1I0ZFzaQhnMqqT4^I3H9^CG2 zz{m5Dn^YdZhTPR69>4EkZRGL$I^L~D1WWO5EQ|fJdO+TNZQx5DAxe2+a5-%7R40 z0I3eeAZm~q#77X!4)~#qpo^oT3;0%0z}Zz91&J%l>W=I=b#I-%x4Uw0!hp*+pL}0B zo!fua`R}PyRsT7+8nz;I-@~CmWuR8u7`Smrx9a3cnpf7UI!XK$Wzlo* ziQWZQQjH~S`;aX5#RSc^6hW z`dKz*XrCZ-Y}^i?uqZ1i>%h`Sx9?c3&5Rm`g)YRVtMFx+kF9=pOvmc<2~%gxE}dOb zGOe^CGBs-a7CxMFi?M-ioTjrmW4ifP`Pi4ci?t1W<3fL!rCp!dek-<*>ycINDQ0y; zd$6N>lG)Coy|g^`?a<3v{+r3#J{B39-JI9<`=H~&sjaMk(S^}#qNVJjVR>xB*gz_N zST#6XV+AE0SpK5{RxvCWt!2E6AD}DdBQI%f*;{DS{%U7oUWY4cn=cIOi8i5wj2rr& zwHW%nDGD9~zZP7T6{=1azQTbN?uxK4i}bc>6HBL8Or9{g;+^l^Rvc(@7_+f zNb_4Qy8BtAI%ksA1g?sIQEbv1{*v^J=fH$uYUIP^Dx*MrSlxa?S?Po+r4vgg%$QL= zaq{#?#pD^&ql=7R!N=kjmO?v6bY94|UfcJa2kn<_!Dx*2vsugAA%-0p9by+;lb`(* zV5^LJB(NS|D&PfpL3l0b#BLv%-LV0$I)dqDFmH_Vv))UtZ9~lG++z8yjr4*X?PVP_ zFV893_)Ooy2(Mb!X;43Kcf_#9c@)@>80QNg6~Q})EA0-9Im#Ss?N*jCDnDD??8SH! z*3C{99Xdz-HoVrNQC}omn9Q$J1&V_z`OY!w#Ic=Dyz05_l~Pila7s0a8J(V=sI-^Xh$8sN`li_<*7 zM$;3xLqJU6qASh8y>w`wj)v$(74Bs4`J-S9DTSX3_$h~<2>g`6 z4_=!HKl0jCcrP~S>NaSoWMb*u$>#nsWWbRN+Kdilv+B(9(y6AbC@GIjoIGc?Mdezs zIykk@N4dR|@2UN2fanG`OmwkKpwcKEanEMj!( zes)=o@khM(JE5zhRO2q}(Ke@y2LtTjT2Nqs*28NFnXE$cgLn7`v7||D0S*c-{20MC z6K)f4*s-?mY7?oib49ZKlZIPeKJE$(@R2(-oo)NPk45+if-4EL7Y+gX@xE5)PZC(xJ+)A=VGkMCnO*Da38*5%`b?4Tc-j>h;HzH| z?&!|CJcYDz3^z~{6^Q`LIIOeGdg+plgjO*L@U5?Eg{*kJ^vN?G@O$p{+u;rFaJJ!y z@E{mCDxqQT}2FR`;`}VxILIfCC+f zx?<{P{OWvXd;Dud9n5Ie2bqudz$vY*!706J&U~2C%ZhY%`CLdm8X7lcr3iJXCuQJ_ zZJ2jgmOpJm60B)C#?&O1x&0j9xFncexom%B{|=S{%rg>&Z|lj>C{mUK+O<51X+zIz zdK0}r2{+M%23h0KtiRNl3iBJ%m7AhP$r0l>?C3qcTvc)bS_Zo1@XK5xLJ1Q;&%n-& zCHS%+iIuJx>wC_}9;oV(Hpy%}Q{JmNJ5Q`lh8xyd_WfO4Z`y#?=1tG`xanuin~raw zxapK;-86OtH$5BgNUV!Z-t=aK)F-hYS6NzP4O}>_=>j{lGP%E{CF{YMLTMm}h*Nh{ zRyB@oTi!nT1*C0`enP_VqG;_D8*k#Z7Kx36vV|!&#_fZ+s~YUgEUkpWq$?5zeCs40 zmoO|qfMSA_p*b-@W_iR)C|OL9_y*cIR=l*m<~<|wu_Xk@EM(#y99hW#Y0Y*pE6+IH zvC&n=MQbp8QgNXp<0j%FM|A3pivqmXqPQ3+TbOa-mPocFE)*eAN+B`bBP3>;Arap| zv3&TNwR~Vl5FyjOBV-QxdrET6$i8gn{oT!M^bTm|y@J4gqgA!@nZ+5`5(B{48~3Fb zT5HA>F^usAhCBn!8tC#;=L8fhhYu98xpLfvjGKs%O3}45LYCq+iVz2DDk(i8F=kAd zpn2x%;2d)mFD8+2Hds%L3Nhc^MM6)c z-9$W`CpvY;!zFl)rn(Dzn)t(H3vZEtE{mA8WY+}%i{H4!sX}EUg~~LKP`OQnN<3Z> zDq6Eb1v`RJndTiTccafMQew5M(;g~?|7>4ED#WXiD0P`ojQZ%_js*E z!Lm-aFoVUdeAR+rIqBVEUWtGS8L0_}LFUk>}x?usz2any%HB?c6I?fKP9ck4r`~+0gE{>NdD-m~HSJX?thi=2WZll+JG6ex6Gq#(pRuReP0v_;z0B zrZiTb@kuHRt?LX&0{WiyDth@feA&s`?Y=C z-ncG^9)z|^To+&+!mdBXmyc56IKlPlB0YEuE`SCQ1?V2ay67M=jHmlqzwxH|3|UtlG)Te>57zF#|EvM%bFgG>1$4fk7hC*xrhGK{ z5!}5(DWXT4Qi>2oaLyq48}u8FY_G(JSKo=|&fULbT1$8TfwG0U`^&lkJgX7^?8gpF zz7!13bk>$DqEu8Q6fYrPkx;yn>RxMIlqO0^@eQ&tFrBql$S6$jsAJwdkx+mgLDatj zznab{MAR<^Zy58_Vi|=Q^{4Zc!T`HWoR6cC_z=4pky4Ayn~0PZqE~06tix+9(utd8 z3umMN{Zkz&FH)rZ*&|XuGb1Iwfg)0%!sHz(`PdOe%AdU>2g>F4 zK>0)rX+l2Hj6nGYi8m1_--%wGfsztzX`p1u7Nwo{=7te1jUjP-#`&4ka>Cs zN&$8Rf%39?axL<1B2Gq&UY&7rD_(2Sf-*<8 zFyq86@igPQSzFIfpLkj)BNED#a2CRG6au|w;1n}(K{jyzHd^7kG5fm?>d!GT#b@w0Jf!e0LDdu>*OaN_djwUP4?>a& zCkwvBqZy#J_4i%Ttnmx!gbxU)W&md#EC%|A1XVF$Z4OHZ>~#eOF~5{)?miDF&jND8UkIuq!A>+vH~c37Rp!~UucaIQ%M}>pg}W$TKP9Njc#yxo zOGZohGlHtj2l>sr>Fz)GfaX+*yT`ab?^j=eHzWOz^`5SJ4Ra{SVLtKSEG7ky+K`g|A$p?2+S^7s5vgs5U?1 z9U8Ajf~w6QdFx30h- zf8>4h1Q%btRL=5#-%%SSWt38t;+#)WUPOFXqxS1dF#q9^9omKL%D-irOK|u&^`pL@ z=RbheWm}D~i|6_N#{)mFhSq@Z396#V>VK4Lzz+meabN>ZNJsszD=^5v+AD`t{~JM7 z#%piZr12jKs4`xARFlR}xB`QGSFODBaI3SVcu*M+^2@jQkF>rrX7j=4eV1tBD4aMyhsRj6@!;F$foWQq zhDYWS-dRWE60XOvrvhR12H(FC#QKR7e`g3W4$j$tyzouknZ(RG4~b)ws+}>!%rlc1 zesE}#7xweb!eg2I#~ZcX_)^9y-%iqY@sTV1x!S(X`C0yV#`uiyc|m)BH|rVKI&Jgn zzi4YQQUl`4SoK>k+!XZ<@NGV4i?%gY2-i+R$OqHqTvQ18R_Rj6=kl>HX{d=%&HF!& zQ}eCT#d9V8g^7WMkk=x{F5025n56HzKk-xZ5fTdOHpEG>K7cLI^m2X3AgE$}0Fy5q zlFLJ;JJK%bLj+aZw+Z^T1XbI22>Nh44|M*NLcXL@Zero~1XuHj$@=iw1Xc6MI4u2; z<&KoP9><{rLDlv_*W=mnT>ijoA~tXX%%(PKB5+=r*FEO5Qk-x{cQ}7|zQ2$UU+0sj zr#pGzLG9y>BKva)s%8&DUq(@9f+|VdMSd3#XiVgXb%H7h)O;}egn9c{Tr>OabJDh{u zm*L*i0}4`K22377)qFwb58{X3qEJ7V@JiA=ruD<;xkFjqaY>>VA=M;oV*h-Cs_mO% zUwqBv0uQK7?Dr<9nt)C0_aUg7Kuqk1^WCBB=nv8X1%y=F2emKf%`XY6wqNi8g~6{p zprGSr#9ZhB1qolsfA=S`Bw?6eM0hpfBbzA9`w~=1m<>E3NnGrXv`P7JKY}Xl*Oq95 z`1AWHYX6DgN)EM+Zf2D-kF@V^poB z|5wOF;Mp^Yne97JVyyGcY``}9GikidJP)LGHr@)xf`$HjM?dq?+}5>+E;66P8r?+# z3K_s=$N)BJCnfkDHTz#@xJdo}8Szq|Yg>GM97X&78SyedJcRmG%x35_CiyRY&gZP+ z_vZ)ee6q$hjQUY5AYj)f`L86X+GI@f7r7(tlK(1#s_ok(|J4Ll+jmHQeYh){7yN-- zFoKY33O2Q0Oi(q2nA#udj}NRp$AgC+PNXa7AX=tNAw) zRB7EV^KT-k%6^8unt!tgG$!-)5`wA-@Fn#=SxX#GNR@q_v!3oh;)=|$3;bI=pf-U& zfuJg;8Cb`62>gkJSMklT1itu>cf2M-OyJ*2ovKOL1pXv~s_okZewhczD?jy_kh|2{tORjoWR#-5?)1^AKoMbJUok# zO1?IIU+#{y>-*URRhiF-*Y_0!S8}lF`#J7No4(iQ5>&;3U$#ZMK>rOPRp$AwEi}h} z>x#_aHg$iS2lQukk1F*4`}qS04nM2=Cda{1)mLcx{bMxG8h*pJy->ryq1?a8Uc;{p zxd{8YAt~(TVVwTU{h@UGVVt@Az#V>Tljd*0r;frsbP!YV*Ym_rV}<*FAtH)pVs0qz zFiv;@!4+!-n2jmnxQa#yzxpA| zSPu|X%_FAftKE@O&4Yl}7rR1v<-LBHdi{=&N~Z8t4~wY2gpewt{Gs`xPn7RVU6G-L zLpjR`ujCMaD5r+tDk349j@Owhl zfuJe^y!R5i{XY^?WuI?bLbt!x6&bQLJkIaO+>xpyIr=(kqhuUeCK-nxC!~sTh{qke z(VuX|^Sf)r9b&EiNkXbPgxLBYW$ZphNF@iGl&^P3+N8X`o}eo8d}EYc@H8Qn=3^>e z-{6Ym|4~afzmbqC>mhrQ{uzQQ&D)Fg4Ia>#jMx9w70R_0{-2NCpo%|5=Ydd<|9tF5 V6zH4fREI!6CC6^~4@H6O{{xPdRmT7T delta 19742 zcmds9dwf*Iz0cX*>@FMfSb0-8Cm_%u<)ycXtw@4iUf~fc$fLYAArg)dKmlpXD+R3d z28m9>h*%)J`l+_aqa}zJh()m=6}VXa)C=L!$3?&kNUx%z+?jLE{C0Ntw{s#zKKFC^ zW3#*GJ2T(;&39(L^PAP5tqGIo!@fnns+4WMvHd)=3rWTRgFG>&c}}@DqtY}zDJkPB zbId&Uw_XQrWSra(-n_Nzir zC%F}V(kj0b>7V}qsU<%0gF)?|8|MpdXMkl71~ozkb>*0hU-K`={o~j;myhQmqd%q2s)c2iXg&ZuQyF*ae$*_@Gm4)UmGVDlOtKml4 zz8J_`0&?no=}n z){iRlwb_M{^7NwVrKQD1vx+B8m@;WDE0doRF+a0=z)G_Z*V*eb^Go}y6mLojFKGVB zLyoO}IQS?T{h#jBAA!?>2L}F|xv#-R78G?Yry`5Rr$g5qY+tG3hy?M<9c>EJmyaIX1Fe zbBo+5oE!|^ot&_G@a`6nD6vL`F~Np-#)ka{Yx`+a1V3VGtfG1k)%_&=$Z%w&1`qoh zBekg@=}4KpSGR1WT7J7HpJ}GscsYhYj+Yg>%fTzsq~dN5W$6$6nVBY-?BAh&g_ zR+9z86340~x%{Z_{vs~GdF&-WXwK*F-KH7G*o#pP+45#f(xHEIGVhIh$=LosHB5Zk z<(LO~MEO+K$%g~ldJcO@?*j#z{l&b2;l^kA^O(8KAk_m4JeC6VCf-jaTaU?CLUjX|2k~a)SGh_1d;1&Sz(J{jy20Of zT_TP#$u%Os>(?!49_CSSR`rv(?sy=bX#t}8oPVcYBii^Jh^4!Q&H~TMS^xL~AGzT@@rD>XZ$sez^J3$muL z0|}jIt?@lhmtbLyW@TuL$dT$)dyD~JaF-QVYf@XQFyB0jWBV(%BQme9=Z=D+rCv*$ z)(kOLGTzB%h*|C<)AzR{wQr`Ahb9}^a@zfrrt1`n_!B0TSx(kX9${-sO0rO0KI^}vdsu?CPhrG+ECD`h9Wqf2}`U9wIh#CyTggldMJX?@sVdP=aKa3 zX&!q~)Hf*MB)3$s->3xoRzBsm*{4rWw>+L6$jr~QW>W6-rU7ShDk$Qs-;d`kc4mp4Spz<0coes@O4ZK~ryVcq((!ZOn1xCuOZX`KfF^bSH<(y7+{7yU!e9 zBgV5o_CyLN%!(W{pFhPNT|-_$q@)cqaN|?Swt~Bwa&U>a*qmx9EQh%kEn=3CvZbAp zIltMwid*O>9;%n0m`~a)ZJa>gKbQA4pA0K+>|e~^TFes-p~M*$`{leJ>c##=0g+5b zkz)v_@@Mwa%in%YLui*4i>2kLg?%(Pr$)Uy$3=(#5%!4*WCCx`avEQE_<05P@J~oK z{2rI#f0tL`GW<=PZINjzx-D7$=Mk}GaF)MKA_Iv#$lxOH z56B=nb13kIC}4>q8|$hqksOnc9w{ihGdPO9VFMQtGn?%kWWfMG*;A&IDN9;Um|a+0 z4=J%Dc;eZ@ZpG~A=UZ{2pja6*mE5;tjD5n0)ze6u)I8vt3!9RNs?fZW#AWtyKX9QN=XmS=R-z_nwi2ktXR+ma}}X-V)3Y)KR*lLRv~ z${l7k4~)waBS+Ll5+tkKpXYX7-N4(77estt{A+lm>~-c>{B06JNF9LD-oYDC3*z?z zA_+p|ANUwK+l@6`F*DsY|6rGnDFfThVY2z>&Y70OqPxu)TM9)tEd^eIErp_FQt-P- z;d86oRvHc)Wh+0Be9gv+h}f>EXxVQ-z19j(0Fg#~-~3-Prj9g%tUxkpNF4%c+`$_F zX(aCs6lfy~Se+4v(3ss;-h!OX!J6_)@!Z@7<0~{f1xVTA(e@S-E21CTBARs5BH|U; zBAS#;L;)8OjppIHb?ZsLf%TG2gtr>MqQv*cKbD~!*-YkdldLFG7eECwc>^FDc|ioo zA^{PqXWOVSu=bkZE()H9PRwZ9rSTQz=K+%W)WaE2HFq~wa)|6(>$fxfeNsH6`v-T^ zih!2IUvl|NHoRCLtq0BdcR_kOsC9#<7S1kVWhtygQEJf2YOLOvZ=c1!p|-57SG27@ zPqSkrzXh?z(OLtnJ;HJhmMi5a6p42KMQ~0TQ+a%@eBv4(Bv*0{>c;6Hxsnf|2u>$9S7MxZ zf#;PvDKq1O8hM+OCDUq8c!H~g){$x*8MeQb_8ckQKUT_zwRJ2m6jgfz)ZL9(@f2U0QCmn>IO!>hS)pmH*r1k?`9x& zLp$tv^^((ew$& zMGfsQ*e7-hU(egK7FR5NqEZE~z*fcjB&uN9lV~85siJ9vTdE3@b=;rpcD~VhoAGWW zu0Q@34CH8{9e*3`N}?vDPJkx5@J7^{=p`VxRTKRhkngSNL1w(y+V-fix>#fDV#7`A zf>&VcVguI&TaIQPZtRIhFPRW#^I+V<<)L@ImWTPg)p#kyb-_QEfgC9;=5M2&NtA-r z4Uoce-iTTXFAB(QmBQu*JpYj(1N#nlBS-+d!$p<`X3?-a+%&7AO}w_vWbYfDnIbN} z(ZW_lm*khb@A61nce(AYveqJ%xRvLa7L)fIMDKpvZwBTn{QrlG;7;W9!K??|*1Hp2 zTyY{VX<|>(jX|=nUx$GCJ`cCO1)k$?RT}3*<4jf1xG&_Y@lFC_Xb*CB@oexc3leBGc};*vog!tLvO* z9aLJ<>;+z*v6iv7ck4jHU6)xEVn-pJc08c9BOTAPD?{7KuY)p(b!KI%C-)(*aX9}S zg;5RY#Hqttkk3Qw)lmC9WZztG04TSGa#|n zL*$CduYKFmu7@-chF?MvoCiDp*gOnfjU*XU^JwiMP2BqGzXCi)hRnDmLh%v+aSH6n zBSP`A5=xd|7WcfrRsusLuQZRYTjCXDjo$zsBO78z9e$2J_Ly4~=$Lo3JUaeoyk;&l z{S~Mf>l~^57zS@EAW;f*#u2R#dFHA!aQZfYqZOaLDnhYc2@KKYNBIcbQ)mZZaSjE` ztT^!b^IL#o?T6?~$KatbMZex(LMYmB0|4_~)o% z_X8GdJwz}3St!PM1E5&@Av*s9=>MB8&|Csb(g7uul->YwzXeE~YTho7^{X8ELZ#RF zS&s1sD1&p}dV*=9V-+kn2bFkgXd2Kt1W=sLS5+|A-v%hoqGF{8hjG{idSkaIw^`MV zd)b+V{mbtp|H{c;gZ>CL;JivtX?^H9>J_qn2kPM7FI^74sA!E*mGo)W~ zazij=m52wq$ezl-G-FRsuM#03PhLoPI&`nc*}{zDN)jQu_bg*!<;`hUK=W(cYs}T& z_eR=3J)%cS;zpJ6_ zM|Tj7{{kr9eqO2VG#CC6oaQ+wf)WwgWSaF3_mGxH|4?0on=LV|&bvUhm-!5|SC|Wc zMagrgC8Bo`peSilcU2JhNR5oKS^o`KoPcDrE&&uJAlWSAvKmUlpFjkz02C(>^;yQp z07VIqE}x1BTva0-qh$}lKLCppU{1>x&`a-vfc^){;7pEOvwpitr)~EL0ezw_LaVpI zy8NjNl({bm-!;JE?3wWr0{RS~C~4VreeMF4OqcNmU{MCdxGo4>2P8^>Y`ZST?@Ki@ z#&&%LShRiFcHICdN z5mF=R3?IxMy5N8oYp$3nh?*;!^%i?9yDRoM>aOT&(srB!|SUE3F%){h$;A4i$n zn@MWtG-u@t;{J}Sj|r@^mqRDD)+AF*G9& zsAT{2768Ra(1{y8BAe6_ka+u&`}>v}D!ac{0L9wR#N1zND1sA_+@G$7Cb&NX@Hm^O z`^yF-PC{~jZPZZN{j~)s-ag{~?t~&J5zPIyQx}okpWa>xUHP&HPQ4ufiBgxn-?ssZ zQkJ}5jv5)`{W<~`Cm?yhy8wz3kiB0gHB|O~-vKC2K=OW_0g4ikyk8eJGRFIL1uRYg z^M2i+49+Cc`{~`4Md-S1Tol$Z<8CD~lPBI__q+$NIC;tX{R==*&a(CUt_xJQemww- zGLWp_y?{gsNY<~X8X05#?gK2^zHI%z2T+uNZ2i9P0+pCXHG?y^j(~zuFyL^Bx2! z)_x|H9N$9#MF~ib?_br(7{~X*dQUiAPN${O?t4V1>324GVhta236kNfVUN>gKbS^` z?1i~Iz=g*DUBA~l6qD2YdM@uzBh#u<>#Q7V3i}^Zu>Y1k%hu=?_Damt z%W8(s_U??y0TzT6Ca`Za{;(2CuPpS!_B|Y+ zIEOYDowJKR0+3kyG^31HYAyedD3M{=295+M-aK-_Itq$lJi;_;1NG5LD9u|Ojl&p# z;zYm!>OTY|);=A-1mZAOi3|$^_=?BSU666NtNM7rV{GY-rCxDIGy#w(+h?BwwiA`e zFnRrB*s~)5#hMSt-K-jg0LM6lCEr)1M#{cVp9ENp1Rc5zVo(f7tbKZB8N}dGB{D3# zzR3W^nh#US^_2h=YdiBiBTJVk#hUrjgG?vSykZ znRvHa3I$LS@pr4!0gf_}yq-Qo38j}-L?ba1pePB+>OBrfw0+6yJ)uU%SiM<*McbFH z-fV!P1SG4c&rw2YZvy&$Qi)`{)D4*9a{-D|#V%KW1Z8l}ahI#ck6rN0_z6DxPXLSY zp62dWGi40RY%eMfqSo>k_`C@KS7Xlt*5tfYKA~iC``0ZTajWvFK y>EKnO=d}Mq_EdIued(!HqPO%odm57mWTrt%^eu6rkzoA(se9BKjb0hzYx=)R{O_*- diff --git a/cell2mol/test/INOVAL/cell2mol.out b/cell2mol/test/INOVAL/cell2mol.out new file mode 100644 index 000000000..424437432 --- /dev/null +++ b/cell2mol/test/INOVAL/cell2mol.out @@ -0,0 +1,461 @@ +cell2mol version 2.0 +INITIATING cell object from info path: INOVAL.info +Debug level: 1 +######################################### + GETREFS: Generate reference molecules +######################################### +GETREFS: found 9 reference molecules +GETREFS: ['H2-O-Cl3-Fe', 'H10-C4-O', 'Cl6-Fe2', 'H10-C4-O', 'H2-O-Cl3-Fe', 'H36-C16-N', 'H36-C16-N', 'H36-C16-N', 'H36-C16-N'] +GETREFS: [------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 7 + Formula = H2-O-Cl3-Fe + Has Adjacency Matrix = YES + Number of Ligands = 4 + Number of Metals = 1 +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 15 + Formula = H10-C4-O + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 8 + Formula = Cl6-Fe2 + Has Adjacency Matrix = YES + Number of Ligands = 6 + Number of Metals = 2 +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 15 + Formula = H10-C4-O + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 7 + Formula = H2-O-Cl3-Fe + Has Adjacency Matrix = YES + Number of Ligands = 4 + Number of Metals = 1 +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +] +GETREFS: working with H2-O-Cl3-Fe + +LIGAND.SPLIT_LIGAND: splitting H2-O into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=O with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom O with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['O'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] +LIGAND.Get_denticity: final connectivity of ligand H2-O is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 + +METAL.Get_coord_geometry: Fe +METAL.Get_coord_geometry: coord_nr=4 +DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.943 +GETREFS: working with H10-C4-O +GETREFS: working with Cl6-Fe2 + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=2, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=2, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 2 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 2 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 + +METAL.Get_coord_geometry: Fe +METAL.Get_coord_geometry: coord_nr=4 +DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.745 + +METAL.Get_coord_geometry: Fe +METAL.Get_coord_geometry: coord_nr=4 +DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.745 +GETREFS: working with H10-C4-O +GETREFS: working with H2-O-Cl3-Fe + +LIGAND.SPLIT_LIGAND: splitting H2-O into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=O with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom O with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['O'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] + +LIGAND.SPLIT_LIGAND: splitting Cl into groups +Entering COORD_CORR_NONHAPTIC: + Coordinating atom label=Cl with mconnec=1, group index 0 + evaluating coordination with metal Fe + connectivity verified for atom Cl with ligand index 0 +LIGAND.SPLIT_LIGAND: found groups ['Cl'] +LIGAND.Get_denticity: final connectivity of ligand H2-O is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 +LIGAND.Get_denticity: final connectivity of ligand Cl is 1 + +METAL.Get_coord_geometry: Fe +METAL.Get_coord_geometry: coord_nr=4 +DEFINE_coordination_geometry: The most likely geometry is 'Tetrahedral' with deviation value 0.943 +GETREFS: working with H36-C16-N +GETREFS: working with H36-C16-N +GETREFS: working with H36-C16-N +GETREFS: working with H36-C16-N +SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/Ref_Cell_INOVAL.cell +ENTERING cell2mol with debug=1 +CLASSIFY_FRAGMENTS. 39 Blocks sorted as (Molec, Frag, H): 1 22 16 + +############################################## +FRAG_RECONSTRUCT. 22 molecules submitted to SEQUENTIAL with Heavy +############################################## +FRAG_RECONSTRUCT. 0 molecules and 8 fragments out of SEQUENTIAL with Heavy +FRAG_RECONSTRUCT. 24 fragments submitted to sequential with All +FINISHED succesfully +finalmols=[------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 15 + Formula = H10-C4-O + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 7 + Formula = H2-O-Cl3-Fe + Has Adjacency Matrix = YES + Number of Ligands = 4 + Number of Metals = 1 +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 15 + Formula = H10-C4-O + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 7 + Formula = H2-O-Cl3-Fe + Has Adjacency Matrix = YES + Number of Ligands = 4 + Number of Metals = 1 +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +, ------------- Cell2mol MOLECULE Object -------------- + Version = 0.1 + Type = specie + Sub-Type = molecule + Number of Atoms = 53 + Formula = H36-C16-N + Has Adjacency Matrix = YES +--------------------------------------------------- +] +remfrag=[] +FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction + +Cell Reconstruction Finished Normally. Total execution time: 5.65 seconds +Getting unique species in cell +6 Species (Metal or Ligand or Molecules) to Characterize +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + + +FINAL Charge Distribution: [[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]] + +######################################### +Assigning Charges and Preparing Molecules +######################################### +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['O', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + +CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- + Status = True + Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H'] + Type = Empty + Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] + Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] +--------------------------------------------------- + +CELL.CREATE_BONDS: Creating Bonds for molecule Cl6-Fe2 +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule Cl6-Fe2 +CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O +CREATE_bonds_specie: specie.formula='H10-C4-O', specie.subtype='molecule' +CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe +CREATE_bonds_specie: specie.formula='H2-O', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O +CREATE_bonds_specie: specie.formula='H10-C4-O', specie.subtype='molecule' +CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe +CREATE_bonds_specie: specie.formula='H2-O', specie.subtype='ligand' +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CREATE_bonds_specie: specie.formula='Cl', specie.subtype='ligand' + NO BONDS CREATED for Cl due to no bonds in ligand RDKit object +CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N +CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule' +CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N +CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule' +CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N +CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule' +CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N +CREATE_bonds_specie: specie.formula='H36-C16-N', specie.subtype='molecule' + +Total execution time for Charge Assignment: 0.21 seconds +Charge Assignment successfully finished. + +######################################### + Assigning Spin multiplicity +######################################### +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5 +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5 +GET_SPIN: Spin multiplicity of the complex Cl6-Fe2 is assigned as None + +GET_SPIN: Spin multiplicity of the complex H10-C4-O is assigned as 1 + +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5 +GET_SPIN: Spin multiplicity of the complex H2-O-Cl3-Fe is assigned as 5 + +GET_SPIN: Spin multiplicity of the complex H10-C4-O is assigned as 1 + +ASSIGN_SPIN_METAL: Spin multiplicity of the metal Fe is predicted as 5 using Random Forest model +GET_SPIN: Spin multiplicity of the metal Fe is assigned as 5 +GET_SPIN: Spin multiplicity of the complex H2-O-Cl3-Fe is assigned as 5 + +GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1 + +GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1 + +GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1 + +GET_SPIN: Spin multiplicity of the complex H36-C16-N is assigned as 1 + + +Total execution time for Spin Assignment: 0.49 seconds +SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/Cell_INOVAL.cell diff --git a/cell2mol/test/INOVAL/dev_update/INOVAL.cif b/cell2mol/test/INOVAL/dev_update/INOVAL.cif deleted file mode 100644 index 80fe9b9f6..000000000 --- a/cell2mol/test/INOVAL/dev_update/INOVAL.cif +++ /dev/null @@ -1,304 +0,0 @@ - -####################################################################### -# -# Cambridge Crystallographic Data Centre -# CCDC -# -####################################################################### -# -# If this CIF has been generated from an entry in the Cambridge -# Structural Database, then it will include bibliographic, chemical, -# crystal, experimental, refinement or atomic coordinate data resulting -# from the CCDC's data processing and validation procedures. -# -####################################################################### - -data_INOVAL -_symmetry_cell_setting triclinic -_symmetry_space_group_name_H-M 'P -1' -_symmetry_Int_Tables_number 2 -_space_group_name_Hall '-P 1' -loop_ -_symmetry_equiv_pos_site_id -_symmetry_equiv_pos_as_xyz -1 x,y,z -2 -x,-y,-z -_cell_length_a 10.9964(7) -_cell_length_b 14.8813(9) -_cell_length_c 16.6887(11) -_cell_angle_alpha 80.719(2) -_cell_angle_beta 72.580(2) -_cell_angle_gamma 70.917(2) -_cell_volume 2456.41 -loop_ -_atom_site_label -_atom_site_type_symbol -_atom_site_fract_x -_atom_site_fract_y -_atom_site_fract_z -Fe1 Fe 0.36730(2) 0.14887(2) 0.08332(2) -Cl1 Cl 0.31269(4) 0.06724(3) 0.20984(2) -Cl2 Cl 0.59618(4) 0.11307(3) 0.02896(2) -Cl3 Cl 0.27520(4) 0.30968(3) 0.06485(2) -O1 O 0.28960(12) 0.09751(8) 0.00872(7) -H1 H 0.336538 0.039290 -0.002394 -H2 H 0.210(2) 0.1044(15) 0.0252(13) -Fe1 Fe 0.63270(2) 0.85113(2) 0.91668(2) -Cl1 Cl 0.68731(4) 0.93276(3) 0.79016(2) -Cl2 Cl 0.40382(4) 0.88693(3) 0.97104(2) -Cl3 Cl 0.72480(4) 0.69032(3) 0.93515(2) -O1 O 0.71040(12) 0.90249(8) 0.99128(7) -H1 H 0.663462 0.960710 1.002394 -H2 H 0.790(2) 0.8956(15) 0.9748(13) -Fe2 Fe 0.38225(2) 0.46014(2) 0.49427(2) -Cl4 Cl 0.39072(4) 0.30842(3) 0.54187(2) -Cl5 Cl 0.40572(4) 0.53975(3) 0.59926(2) -Cl6 Cl 0.22252(4) 0.56856(3) 0.44005(2) -Fe2A Fe 0.61775(2) 0.53986(2) 0.50573(2) -Cl4A Cl 0.60928(4) 0.69158(3) 0.45813(2) -Cl5A Cl 0.59428(4) 0.46025(3) 0.40074(2) -Cl6A Cl 0.77748(4) 0.43144(3) 0.55995(2) -O2 O 1.02279(10) 0.11640(8) 0.05200(7) -C1 C 1.00983(18) 0.26342(13) -0.03141(11) -H3 H 1.040903 0.228595 -0.082348 -H4 H 1.086638 0.269710 -0.017010 -H5 H 0.950228 0.326917 -0.041474 -C2 C 0.93549(16) 0.20959(12) 0.04035(11) -H6 H 0.905869 0.243390 0.092468 -H7 H 0.855654 0.205144 0.027265 -C3 C 0.95747(17) 0.05816(13) 0.11500(10) -H8 H 0.883540 0.049411 0.097873 -H9 H 0.919636 0.089283 0.168872 -C4 C 1.05710(19) -0.03698(13) 0.12607(12) -H10 H 1.094482 -0.067231 0.072473 -H11 H 1.012746 -0.077787 0.168766 -H12 H 1.128996 -0.027923 0.144177 -O2 O -0.02279(10) 0.88360(8) 0.94800(7) -C1 C -0.00983(18) 0.73658(13) 1.03141(11) -H3 H -0.040903 0.771405 1.082348 -H4 H -0.086638 0.730290 1.017010 -H5 H 0.049772 0.673083 1.041474 -C2 C 0.06451(16) 0.79041(12) 0.95965(11) -H6 H 0.094131 0.756610 0.907532 -H7 H 0.144346 0.794856 0.972735 -C3 C 0.04253(17) 0.94184(13) 0.88500(10) -H8 H 0.116460 0.950589 0.902127 -H9 H 0.080364 0.910717 0.831128 -C4 C -0.05710(19) 1.03698(13) 0.87393(12) -H10 H -0.094482 1.067231 0.927527 -H11 H -0.012746 1.077787 0.831234 -H12 H -0.128996 1.027923 0.855823 -N1 N 0.50886(12) 0.26906(8) 0.78265(7) -C5 C 0.62133(15) 0.25309(11) 0.70178(9) -H13 H 0.585002 0.246105 0.656318 -H14 H 0.651859 0.310731 0.686115 -C6 C 0.74113(15) 0.16740(11) 0.70565(10) -H15 H 0.711015 0.110425 0.728982 -H16 H 0.788353 0.178382 0.743483 -C7 C 0.83631(17) 0.14982(12) 0.61805(11) -H17 H 0.786214 0.146343 0.578827 -H18 H 0.873735 0.203988 0.597477 -C8 C 0.94975(18) 0.05794(14) 0.61848(13) -H19 H 1.007867 0.048348 0.561227 -H20 H 0.912994 0.004167 0.638771 -H21 H 1.001477 0.062086 0.655705 -C9 C 0.55723(15) 0.27939(11) 0.85584(9) -H22 H 0.484865 0.278858 0.908092 -H23 H 0.633558 0.222610 0.860738 -C10 C 0.60019(16) 0.36739(11) 0.85148(10) -H24 H 0.523176 0.425300 0.852191 -H25 H 0.670113 0.371192 0.798565 -C11 C 0.65438(17) 0.36159(12) 0.92708(10) -H26 H 0.587418 0.350120 0.979269 -H27 H 0.736008 0.306642 0.922848 -C12 C 0.68714(18) 0.45147(13) 0.93321(11) -H28 H 0.757577 0.461032 0.883354 -H29 H 0.717837 0.444948 0.983848 -H30 H 0.607146 0.506378 0.936378 -C13 C 0.40438(14) 0.35915(10) 0.76340(9) -H31 H 0.377262 0.349352 0.714775 -H32 H 0.445969 0.411473 0.746080 -C14 C 0.27955(15) 0.39089(11) 0.83505(9) -H33 H 0.304884 0.385295 0.888199 -H34 H 0.222537 0.349130 0.842097 -C15 C 0.20217(16) 0.49372(11) 0.81643(10) -H35 H 0.259503 0.535102 0.809989 -H36 H 0.179122 0.499070 0.762530 -C16 C 0.07513(17) 0.52838(13) 0.88560(11) -H37 H 0.031231 0.595744 0.872727 -H38 H 0.097147 0.520972 0.939485 -H39 H 0.015023 0.490786 0.889228 -C17 C 0.45221(15) 0.18500(10) 0.80948(9) -H40 H 0.519387 0.130852 0.829614 -H41 H 0.372712 0.202615 0.857835 -C18 C 0.41262(16) 0.15114(11) 0.74292(9) -H42 H 0.493475 0.120670 0.699379 -H43 H 0.356620 0.206204 0.715371 -C19 C 0.33502(16) 0.07973(11) 0.78349(9) -H44 H 0.386190 0.030019 0.817998 -H45 H 0.248839 0.113006 0.821490 -C20 C 0.30853(19) 0.03260(13) 0.71911(11) -H46 H 0.393557 -0.003726 0.683478 -H47 H 0.259283 0.081562 0.684068 -H48 H 0.255613 -0.010528 0.748153 -N1 N 0.49114(12) 0.73094(8) 0.21735(7) -C5 C 0.37867(15) 0.74691(11) 0.29822(9) -H13 H 0.414998 0.753895 0.343682 -H14 H 0.348141 0.689269 0.313885 -C6 C 0.25887(15) 0.83260(11) 0.29435(10) -H15 H 0.288985 0.889575 0.271018 -H16 H 0.211647 0.821618 0.256517 -C7 C 0.16369(17) 0.85018(12) 0.38195(11) -H17 H 0.213786 0.853657 0.421173 -H18 H 0.126265 0.796012 0.402523 -C8 C 0.05025(18) 0.94206(14) 0.38152(13) -H19 H -0.007867 0.951652 0.438773 -H20 H 0.087006 0.995833 0.361229 -H21 H -0.001477 0.937914 0.344295 -C9 C 0.44277(15) 0.72061(11) 0.14416(9) -H22 H 0.515135 0.721142 0.091908 -H23 H 0.366442 0.777390 0.139262 -C10 C 0.39981(16) 0.63261(11) 0.14852(10) -H24 H 0.476824 0.574700 0.147809 -H25 H 0.329887 0.628808 0.201435 -C11 C 0.34562(17) 0.63841(12) 0.07292(10) -H26 H 0.412582 0.649880 0.020731 -H27 H 0.263992 0.693358 0.077152 -C12 C 0.31286(18) 0.54853(13) 0.06679(11) -H28 H 0.242423 0.538968 0.116646 -H29 H 0.282163 0.555052 0.016152 -H30 H 0.392854 0.493622 0.063622 -C13 C 0.59562(14) 0.64085(10) 0.23660(9) -H31 H 0.622738 0.650648 0.285225 -H32 H 0.554031 0.588527 0.253920 -C14 C 0.72045(15) 0.60911(11) 0.16495(9) -H33 H 0.695116 0.614705 0.111801 -H34 H 0.777463 0.650870 0.157903 -C15 C 0.79783(16) 0.50628(11) 0.18357(10) -H35 H 0.740497 0.464898 0.190011 -H36 H 0.820878 0.500930 0.237470 -C16 C 0.92487(17) 0.47162(13) 0.11440(11) -H37 H 0.968769 0.404256 0.127273 -H38 H 0.902853 0.479028 0.060515 -H39 H 0.984977 0.509214 0.110772 -C17 C 0.54779(15) 0.81500(10) 0.19052(9) -H40 H 0.480613 0.869148 0.170386 -H41 H 0.627288 0.797385 0.142165 -C18 C 0.58738(16) 0.84886(11) 0.25708(9) -H42 H 0.506525 0.879330 0.300621 -H43 H 0.643380 0.793796 0.284629 -C19 C 0.66498(16) 0.92027(11) 0.21651(9) -H44 H 0.613810 0.969981 0.182002 -H45 H 0.751161 0.886994 0.178510 -C20 C 0.69147(19) 0.96740(13) 0.28089(11) -H46 H 0.606443 1.003726 0.316522 -H47 H 0.740717 0.918438 0.315932 -H48 H 0.744387 1.010528 0.251847 -N2 N 0.15190(12) 0.31988(9) 0.34736(7) -C21 C 0.38313(15) 0.34368(12) 0.31245(9) -H49 H 0.421078 0.290981 0.350672 -H50 H 0.337270 0.401287 0.344556 -C22 C 0.17625(15) 0.25785(11) 0.42592(9) -H51 H 0.228413 0.283683 0.450464 -H52 H 0.089033 0.262764 0.467597 -C23 C 0.24891(17) 0.15359(11) 0.41288(10) -H53 H 0.332412 0.147482 0.367264 -H54 H 0.192446 0.124282 0.395799 -C24 C 0.28155(17) 0.10167(12) 0.49380(10) -H55 H 0.343425 0.128110 0.508275 -H56 H 0.198632 0.112669 0.540298 -C25 C 0.34486(18) -0.00481(12) 0.48532(11) -H57 H 0.427723 -0.015985 0.439907 -H58 H 0.283039 -0.031465 0.472244 -H59 H 0.364678 -0.035660 0.538350 -C26 C 0.07204(15) 0.28417(11) 0.30573(9) -H60 H 0.047165 0.332095 0.260319 -H61 H 0.131010 0.224804 0.278938 -C27 C -0.05433(15) 0.26418(12) 0.36301(10) -H62 H -0.114226 0.322120 0.391741 -H63 H -0.031389 0.212755 0.406493 -C28 C -0.12453(17) 0.23428(12) 0.31050(11) -H64 H -0.161677 0.290008 0.274516 -H65 H -0.058616 0.185081 0.273121 -C29 C -0.23619(18) 0.19500(13) 0.36463(12) -H66 H -0.277205 0.175440 0.328376 -H67 H -0.303605 0.244361 0.400074 -H68 H -0.199916 0.139834 0.400432 -C30 C 0.07504(15) 0.41986(11) 0.37515(9) -H69 H 0.115778 0.433789 0.415373 -H70 H -0.017471 0.420653 0.405941 -C31 C 0.06902(16) 0.49974(11) 0.30566(10) -H71 H 0.047781 0.480948 0.258361 -H72 H 0.156651 0.512219 0.284242 -C32 C -0.03844(17) 0.58969(12) 0.34079(11) -H73 H -0.127269 0.580040 0.352781 -H74 H -0.026401 0.600461 0.394563 -C33 C -0.0342(2) 0.67710(14) 0.28077(14) -H75 H -0.043489 0.666167 0.226845 -H76 H 0.051197 0.689685 0.271825 -H77 H -0.107428 0.732083 0.304776 -C34 C 0.28279(14) 0.31746(11) 0.28174(9) -H78 H 0.263311 0.361929 0.233130 -H79 H 0.324266 0.252547 0.261504 -C35 C 0.49522(16) 0.36261(13) 0.23880(10) -H80 H 0.456925 0.419208 0.204034 -H81 H 0.559033 0.378286 0.261258 -C36 C 0.57070(19) 0.28122(17) 0.18302(13) -H82 H 0.648035 0.295860 0.142260 -H83 H 0.512128 0.271883 0.152956 -H84 H 0.601075 0.222930 0.217539 -N2 N 0.84810(12) 0.68012(9) 0.65264(7) -C21 C 0.61687(15) 0.65632(12) 0.68755(9) -H49 H 0.578922 0.709019 0.649328 -H50 H 0.662730 0.598713 0.655444 -C22 C 0.82375(15) 0.74215(11) 0.57408(9) -H51 H 0.771587 0.716317 0.549536 -H52 H 0.910967 0.737236 0.532403 -C23 C 0.75109(17) 0.84641(11) 0.58712(10) -H53 H 0.667588 0.852518 0.632736 -H54 H 0.807554 0.875718 0.604201 -C24 C 0.71845(17) 0.89833(12) 0.50620(10) -H55 H 0.656575 0.871890 0.491725 -H56 H 0.801368 0.887331 0.459702 -C25 C 0.65514(18) 1.00481(12) 0.51468(11) -H57 H 0.572277 1.015985 0.560093 -H58 H 0.716961 1.031465 0.527756 -H59 H 0.635322 1.035660 0.461650 -C26 C 0.92796(15) 0.71583(11) 0.69427(9) -H60 H 0.952835 0.667905 0.739681 -H61 H 0.868990 0.775196 0.721062 -C27 C 1.05433(15) 0.73582(12) 0.63699(10) -H62 H 1.114226 0.677880 0.608259 -H63 H 1.031389 0.787245 0.593507 -C28 C 1.12453(17) 0.76572(12) 0.68950(11) -H64 H 1.161677 0.709992 0.725484 -H65 H 1.058616 0.814919 0.726879 -C29 C 1.23619(18) 0.80500(13) 0.63537(12) -H66 H 1.277205 0.824560 0.671624 -H67 H 1.303605 0.755639 0.599926 -H68 H 1.199916 0.860166 0.599568 -C30 C 0.92496(15) 0.58014(11) 0.62485(9) -H69 H 0.884222 0.566211 0.584627 -H70 H 1.017471 0.579347 0.594059 -C31 C 0.93098(16) 0.50026(11) 0.69434(10) -H71 H 0.952219 0.519052 0.741639 -H72 H 0.843349 0.487781 0.715758 -C32 C 1.03844(17) 0.41031(12) 0.65921(11) -H73 H 1.127269 0.419960 0.647219 -H74 H 1.026401 0.399539 0.605437 -C33 C 1.0342(2) 0.32290(14) 0.71923(14) -H75 H 1.043489 0.333833 0.773155 -H76 H 0.948803 0.310315 0.728175 -H77 H 1.107428 0.267917 0.695224 -C34 C 0.71721(14) 0.68254(11) 0.71826(9) -H78 H 0.736689 0.638071 0.766870 -H79 H 0.675734 0.747453 0.738496 -C35 C 0.50478(16) 0.63739(13) 0.76120(10) -H80 H 0.543075 0.580792 0.795966 -H81 H 0.440967 0.621714 0.738742 -C36 C 0.42930(19) 0.71878(17) 0.81698(13) -H82 H 0.351965 0.704140 0.857740 -H83 H 0.487872 0.728117 0.847044 -H84 H 0.398925 0.777070 0.782461 - -#END diff --git a/cell2mol/test/INOVAL/dev_update/INOVAL.info b/cell2mol/test/INOVAL/dev_update/INOVAL.info deleted file mode 100644 index 9d3f2316c..000000000 --- a/cell2mol/test/INOVAL/dev_update/INOVAL.info +++ /dev/null @@ -1,565 +0,0 @@ -CIF2CELL 2.0.0 -2024-04-11 16:43 -Output for None - - BIBLIOGRAPHIC INFORMATION -Failed to get author information, No journal information - INPUT CELL INFORMATION -Symmetry information: -Triclinic crystal system. -Space group number : 2 -Hall symbol : -P 1 -Hermann-Mauguin symbol : P-1 - -Lattice parameters: - a b c - 10.9964000 14.8813000 16.6887000 - alpha beta gamma - 80.7190000 72.5800000 70.9170000 -Representative sites : -Atom x y z -Fe 0.3673000 0.1488700 0.0833200 -Cl 0.3126900 0.0672400 0.2098400 -Cl 0.5961800 0.1130700 0.0289600 -Cl 0.2752000 0.3096800 0.0648500 -O 0.2896000 0.0975100 0.0087200 -H 0.3365380 0.0392900 -0.0023940 -H 0.2100000 0.1044000 0.0252000 -Fe 0.6327000 0.8511300 0.9166800 -Cl 0.6873100 0.9327600 0.7901600 -Cl 0.4038200 0.8869300 0.9710400 -Cl 0.7248000 0.6903200 0.9351500 -O 0.7104000 0.9024900 0.9912800 -H 0.6634620 0.9607100 1.0023940 -H 0.7900000 0.8956000 0.9748000 -Fe 0.3822500 0.4601400 0.4942700 -Cl 0.3907200 0.3084200 0.5418700 -Cl 0.4057200 0.5397500 0.5992600 -Cl 0.2225200 0.5685600 0.4400500 -Fe 0.6177500 0.5398600 0.5057300 -Cl 0.6092800 0.6915800 0.4581300 -Cl 0.5942800 0.4602500 0.4007400 -Cl 0.7774800 0.4314400 0.5599500 -O 1.0227900 0.1164000 0.0520000 -C 1.0098300 0.2634200 -0.0314100 -H 1.0409030 0.2285950 -0.0823480 -H 1.0866380 0.2697100 -0.0170100 -H 0.9502280 0.3269170 -0.0414740 -C 0.9354900 0.2095900 0.0403500 -H 0.9058690 0.2433900 0.0924680 -H 0.8556540 0.2051440 0.0272650 -C 0.9574700 0.0581600 0.1150000 -H 0.8835400 0.0494110 0.0978730 -H 0.9196360 0.0892830 0.1688720 -C 1.0571000 -0.0369800 0.1260700 -H 1.0944820 -0.0672310 0.0724730 -H 1.0127460 -0.0777870 0.1687660 -H 1.1289960 -0.0279230 0.1441770 -O -0.0227900 0.8836000 0.9480000 -C -0.0098300 0.7365800 1.0314100 -H -0.0409030 0.7714050 1.0823480 -H -0.0866380 0.7302900 1.0170100 -H 0.0497720 0.6730830 1.0414740 -C 0.0645100 0.7904100 0.9596500 -H 0.0941310 0.7566100 0.9075320 -H 0.1443460 0.7948560 0.9727350 -C 0.0425300 0.9418400 0.8850000 -H 0.1164600 0.9505890 0.9021270 -H 0.0803640 0.9107170 0.8311280 -C -0.0571000 1.0369800 0.8739300 -H -0.0944820 1.0672310 0.9275270 -H -0.0127460 1.0777870 0.8312340 -H -0.1289960 1.0279230 0.8558230 -N 0.5088600 0.2690600 0.7826500 -C 0.6213300 0.2530900 0.7017800 -H 0.5850020 0.2461050 0.6563180 -H 0.6518590 0.3107310 0.6861150 -C 0.7411300 0.1674000 0.7056500 -H 0.7110150 0.1104250 0.7289820 -H 0.7883530 0.1783820 0.7434830 -C 0.8363100 0.1498200 0.6180500 -H 0.7862140 0.1463430 0.5788270 -H 0.8737350 0.2039880 0.5974770 -C 0.9497500 0.0579400 0.6184800 -H 1.0078670 0.0483480 0.5612270 -H 0.9129940 0.0041670 0.6387710 -H 1.0014770 0.0620860 0.6557050 -C 0.5572300 0.2793900 0.8558400 -H 0.4848650 0.2788580 0.9080920 -H 0.6335580 0.2226100 0.8607380 -C 0.6001900 0.3673900 0.8514800 -H 0.5231760 0.4253000 0.8521910 -H 0.6701130 0.3711920 0.7985650 -C 0.6543800 0.3615900 0.9270800 -H 0.5874180 0.3501200 0.9792690 -H 0.7360080 0.3066420 0.9228480 -C 0.6871400 0.4514700 0.9332100 -H 0.7575770 0.4610320 0.8833540 -H 0.7178370 0.4449480 0.9838480 -H 0.6071460 0.5063780 0.9363780 -C 0.4043800 0.3591500 0.7634000 -H 0.3772620 0.3493520 0.7147750 -H 0.4459690 0.4114730 0.7460800 -C 0.2795500 0.3908900 0.8350500 -H 0.3048840 0.3852950 0.8881990 -H 0.2225370 0.3491300 0.8420970 -C 0.2021700 0.4937200 0.8164300 -H 0.2595030 0.5351020 0.8099890 -H 0.1791220 0.4990700 0.7625300 -C 0.0751300 0.5283800 0.8856000 -H 0.0312310 0.5957440 0.8727270 -H 0.0971470 0.5209720 0.9394850 -H 0.0150230 0.4907860 0.8892280 -C 0.4522100 0.1850000 0.8094800 -H 0.5193870 0.1308520 0.8296140 -H 0.3727120 0.2026150 0.8578350 -C 0.4126200 0.1511400 0.7429200 -H 0.4934750 0.1206700 0.6993790 -H 0.3566200 0.2062040 0.7153710 -C 0.3350200 0.0797300 0.7834900 -H 0.3861900 0.0300190 0.8179980 -H 0.2488390 0.1130060 0.8214900 -C 0.3085300 0.0326000 0.7191100 -H 0.3935570 -0.0037260 0.6834780 -H 0.2592830 0.0815620 0.6840680 -H 0.2556130 -0.0105280 0.7481530 -N 0.4911400 0.7309400 0.2173500 -C 0.3786700 0.7469100 0.2982200 -H 0.4149980 0.7538950 0.3436820 -H 0.3481410 0.6892690 0.3138850 -C 0.2588700 0.8326000 0.2943500 -H 0.2889850 0.8895750 0.2710180 -H 0.2116470 0.8216180 0.2565170 -C 0.1636900 0.8501800 0.3819500 -H 0.2137860 0.8536570 0.4211730 -H 0.1262650 0.7960120 0.4025230 -C 0.0502500 0.9420600 0.3815200 -H -0.0078670 0.9516520 0.4387730 -H 0.0870060 0.9958330 0.3612290 -H -0.0014770 0.9379140 0.3442950 -C 0.4427700 0.7206100 0.1441600 -H 0.5151350 0.7211420 0.0919080 -H 0.3664420 0.7773900 0.1392620 -C 0.3998100 0.6326100 0.1485200 -H 0.4768240 0.5747000 0.1478090 -H 0.3298870 0.6288080 0.2014350 -C 0.3456200 0.6384100 0.0729200 -H 0.4125820 0.6498800 0.0207310 -H 0.2639920 0.6933580 0.0771520 -C 0.3128600 0.5485300 0.0667900 -H 0.2424230 0.5389680 0.1166460 -H 0.2821630 0.5550520 0.0161520 -H 0.3928540 0.4936220 0.0636220 -C 0.5956200 0.6408500 0.2366000 -H 0.6227380 0.6506480 0.2852250 -H 0.5540310 0.5885270 0.2539200 -C 0.7204500 0.6091100 0.1649500 -H 0.6951160 0.6147050 0.1118010 -H 0.7774630 0.6508700 0.1579030 -C 0.7978300 0.5062800 0.1835700 -H 0.7404970 0.4648980 0.1900110 -H 0.8208780 0.5009300 0.2374700 -C 0.9248700 0.4716200 0.1144000 -H 0.9687690 0.4042560 0.1272730 -H 0.9028530 0.4790280 0.0605150 -H 0.9849770 0.5092140 0.1107720 -C 0.5477900 0.8150000 0.1905200 -H 0.4806130 0.8691480 0.1703860 -H 0.6272880 0.7973850 0.1421650 -C 0.5873800 0.8488600 0.2570800 -H 0.5065250 0.8793300 0.3006210 -H 0.6433800 0.7937960 0.2846290 -C 0.6649800 0.9202700 0.2165100 -H 0.6138100 0.9699810 0.1820020 -H 0.7511610 0.8869940 0.1785100 -C 0.6914700 0.9674000 0.2808900 -H 0.6064430 1.0037260 0.3165220 -H 0.7407170 0.9184380 0.3159320 -H 0.7443870 1.0105280 0.2518470 -N 0.1519000 0.3198800 0.3473600 -C 0.3831300 0.3436800 0.3124500 -H 0.4210780 0.2909810 0.3506720 -H 0.3372700 0.4012870 0.3445560 -C 0.1762500 0.2578500 0.4259200 -H 0.2284130 0.2836830 0.4504640 -H 0.0890330 0.2627640 0.4675970 -C 0.2489100 0.1535900 0.4128800 -H 0.3324120 0.1474820 0.3672640 -H 0.1924460 0.1242820 0.3957990 -C 0.2815500 0.1016700 0.4938000 -H 0.3434250 0.1281100 0.5082750 -H 0.1986320 0.1126690 0.5402980 -C 0.3448600 -0.0048100 0.4853200 -H 0.4277230 -0.0159850 0.4399070 -H 0.2830390 -0.0314650 0.4722440 -H 0.3646780 -0.0356600 0.5383500 -C 0.0720400 0.2841700 0.3057300 -H 0.0471650 0.3320950 0.2603190 -H 0.1310100 0.2248040 0.2789380 -C -0.0543300 0.2641800 0.3630100 -H -0.1142260 0.3221200 0.3917410 -H -0.0313890 0.2127550 0.4064930 -C -0.1245300 0.2342800 0.3105000 -H -0.1616770 0.2900080 0.2745160 -H -0.0586160 0.1850810 0.2731210 -C -0.2361900 0.1950000 0.3646300 -H -0.2772050 0.1754400 0.3283760 -H -0.3036050 0.2443610 0.4000740 -H -0.1999160 0.1398340 0.4004320 -C 0.0750400 0.4198600 0.3751500 -H 0.1157780 0.4337890 0.4153730 -H -0.0174710 0.4206530 0.4059410 -C 0.0690200 0.4997400 0.3056600 -H 0.0477810 0.4809480 0.2583610 -H 0.1566510 0.5122190 0.2842420 -C -0.0384400 0.5896900 0.3407900 -H -0.1272690 0.5800400 0.3527810 -H -0.0264010 0.6004610 0.3945630 -C -0.0342000 0.6771000 0.2807700 -H -0.0434890 0.6661670 0.2268450 -H 0.0511970 0.6896850 0.2718250 -H -0.1074280 0.7320830 0.3047760 -C 0.2827900 0.3174600 0.2817400 -H 0.2633110 0.3619290 0.2331300 -H 0.3242660 0.2525470 0.2615040 -C 0.4952200 0.3626100 0.2388000 -H 0.4569250 0.4192080 0.2040340 -H 0.5590330 0.3782860 0.2612580 -C 0.5707000 0.2812200 0.1830200 -H 0.6480350 0.2958600 0.1422600 -H 0.5121280 0.2718830 0.1529560 -H 0.6010750 0.2229300 0.2175390 -N 0.8481000 0.6801200 0.6526400 -C 0.6168700 0.6563200 0.6875500 -H 0.5789220 0.7090190 0.6493280 -H 0.6627300 0.5987130 0.6554440 -C 0.8237500 0.7421500 0.5740800 -H 0.7715870 0.7163170 0.5495360 -H 0.9109670 0.7372360 0.5324030 -C 0.7510900 0.8464100 0.5871200 -H 0.6675880 0.8525180 0.6327360 -H 0.8075540 0.8757180 0.6042010 -C 0.7184500 0.8983300 0.5062000 -H 0.6565750 0.8718900 0.4917250 -H 0.8013680 0.8873310 0.4597020 -C 0.6551400 1.0048100 0.5146800 -H 0.5722770 1.0159850 0.5600930 -H 0.7169610 1.0314650 0.5277560 -H 0.6353220 1.0356600 0.4616500 -C 0.9279600 0.7158300 0.6942700 -H 0.9528350 0.6679050 0.7396810 -H 0.8689900 0.7751960 0.7210620 -C 1.0543300 0.7358200 0.6369900 -H 1.1142260 0.6778800 0.6082590 -H 1.0313890 0.7872450 0.5935070 -C 1.1245300 0.7657200 0.6895000 -H 1.1616770 0.7099920 0.7254840 -H 1.0586160 0.8149190 0.7268790 -C 1.2361900 0.8050000 0.6353700 -H 1.2772050 0.8245600 0.6716240 -H 1.3036050 0.7556390 0.5999260 -H 1.1999160 0.8601660 0.5995680 -C 0.9249600 0.5801400 0.6248500 -H 0.8842220 0.5662110 0.5846270 -H 1.0174710 0.5793470 0.5940590 -C 0.9309800 0.5002600 0.6943400 -H 0.9522190 0.5190520 0.7416390 -H 0.8433490 0.4877810 0.7157580 -C 1.0384400 0.4103100 0.6592100 -H 1.1272690 0.4199600 0.6472190 -H 1.0264010 0.3995390 0.6054370 -C 1.0342000 0.3229000 0.7192300 -H 1.0434890 0.3338330 0.7731550 -H 0.9488030 0.3103150 0.7281750 -H 1.1074280 0.2679170 0.6952240 -C 0.7172100 0.6825400 0.7182600 -H 0.7366890 0.6380710 0.7668700 -H 0.6757340 0.7474530 0.7384960 -C 0.5047800 0.6373900 0.7612000 -H 0.5430750 0.5807920 0.7959660 -H 0.4409670 0.6217140 0.7387420 -C 0.4293000 0.7187800 0.8169800 -H 0.3519650 0.7041400 0.8577400 -H 0.4878720 0.7281170 0.8470440 -H 0.3989250 0.7770700 0.7824610 - - OUTPUT CELL INFORMATION -Symmetry information: -Triclinic crystal system. -Space group number : 2 -Hall symbol : -P 1 -Hermann-Mauguin symbol : P-1 - -Bravais lattice vectors : - 10.9964000 0.0000000 0.0000000 - 4.8652552 14.0635124 0.0000000 - 4.9961606 1.1195897 15.8838788 -All sites, (cartesian coordinates): -Atom x y z -Fe 5.1795484 2.1869193 1.3234448 -Fe 15.6782675 12.9961829 14.5604340 -Cl 4.8139984 1.1805653 3.3330731 -Cl 16.0438174 14.0025369 12.5508057 -Cl 7.2506370 1.6225847 0.4599971 -Cl 13.6071789 13.5605175 15.4238817 -Cl 4.8568825 4.4277939 1.0300695 -Cl 16.0009333 10.7553082 14.8538092 -O 3.7025350 1.3810959 0.1385074 -O 17.1552809 13.8020062 15.7453714 -H 8.8760622 1.6694649 15.8458528 -H 11.9817537 13.5136373 0.0380260 -H 2.9430799 1.4964444 0.4002737 -H 17.9147360 13.6866578 15.4836050 -Fe 8.9115248 7.0245642 7.8509248 -Fe 11.9462911 8.1585379 8.0329540 -Cl 8.5043250 4.9441406 8.6069974 -Cl 12.3534909 10.2389616 7.2768814 -Cl 10.0814801 8.2617062 9.5185732 -Cl 10.7763357 6.9213960 6.3653056 -Cl 7.4116689 8.4886261 6.9897009 -Cl 13.4461469 6.6944761 8.8941779 -O 1.0767240 1.6952115 0.8259617 -O 19.7810918 13.4878907 15.0579171 -C 6.2289314 4.7890339 15.3849662 -C 14.6288845 10.3940683 0.4989126 -H 6.1466956 4.2422424 14.5758731 -H 14.7111203 10.9408598 1.3080057 -H 7.1760900 4.8936155 15.6136940 -H 13.6817258 10.2894867 0.2701848 -H 16.8285717 5.6707572 15.2251108 -H 4.0292442 9.5123450 0.6587680 -C 11.5083262 2.9927470 0.6409145 -C 9.3494897 12.1903552 15.2429643 -H 11.6074373 3.5264445 1.4687505 -H 9.2503785 11.6566577 14.4151283 -H 10.5434119 2.9155708 0.4330740 -H 10.3144040 12.2675314 15.4508048 -C 11.3862448 0.9466867 1.8266461 -C 9.4715710 14.2364155 14.0572327 -H 10.4451456 0.8044698 1.5546029 -H 10.4126702 14.3786323 14.3292759 -H 11.3907815 1.4446999 2.6823424 -H 9.4670343 13.7384022 13.2015364 -C 5.9430985 13.6845904 2.0024806 -C 14.9147174 1.4985118 13.8813982 -H 5.9392078 13.1991484 1.1511523 -H 14.9186080 1.9839537 14.7327264 -H 5.4701438 13.1585027 2.6806587 -H 15.3876721 2.0245995 13.2032201 -H 6.8682258 13.8322360 2.2900900 -H 13.9895901 1.3508661 13.5937888 -N 10.8149188 4.6601756 12.4315177 -N 10.0428971 10.5229266 3.4523611 -C 11.5699463 4.3450401 11.1469885 -C 9.2878696 10.8380621 4.7368903 -H 10.9093498 4.1959076 10.4248756 -H 9.9484661 10.9871945 5.4590032 -H 12.1078287 5.1381366 10.8981675 -H 8.7499872 10.0449656 4.9857113 -C 12.4897464 3.1442705 11.2084591 -C 8.3680694 12.0388317 4.6754197 -H 11.9979623 2.3691241 11.5790617 -H 8.8598535 12.8139780 4.3048171 -H 13.2514794 3.3410734 11.8093939 -H 7.6063365 11.8420287 4.0744849 -C 13.0131889 2.7989579 9.8170313 -C 7.8446269 12.3841443 6.0668475 -H 12.2494324 2.7061454 9.1940179 -H 8.6083835 12.4769568 6.6898609 -H 13.5854843 3.5377169 9.4902522 -H 7.2723315 11.6453853 6.3936265 -C 13.8157492 1.5072838 9.8238614 -C 7.0420666 13.6758184 6.0600174 -H 3.1257143 1.3082867 8.9144616 -H 17.7321016 13.8748155 6.9694171 -H 13.2513233 0.7737641 10.1461611 -H 7.6064926 14.4093380 5.7377176 -H 3.5943134 1.6072678 10.4151387 -H 17.2635024 13.5758343 5.4687400 -C 11.7627418 4.8873944 13.5940588 -C 9.0950741 10.2957077 2.2898200 -H 11.2254583 4.9384134 14.4240233 -H 9.6323575 10.2446887 1.4598555 -H 12.3502970 4.0943519 13.6718581 -H 8.5075189 11.0887502 2.2120207 -C 12.6415063 6.1201021 13.5248051 -C 8.2163096 9.0630001 2.3590737 -H 12.0799287 6.9353161 13.5360985 -H 8.7778871 8.2477860 2.3477802 -H 13.1645334 6.1143285 12.6843097 -H 7.6932824 9.0687737 3.1995691 -C 13.5868925 6.1231747 14.7256263 -C 7.2709234 9.0599274 1.1582524 -H 13.0554917 6.0202965 15.5545901 -H 7.8023242 9.1628057 0.3292887 -H 14.1960268 5.3456747 14.6584058 -H 6.6617890 9.8374274 1.2254730 -C 14.4150501 7.3940663 14.8229945 -C 6.4427657 7.7890359 1.0608843 -H 14.9870366 7.4727233 14.0310879 -H 5.8707793 7.7103788 1.8527909 -H 14.9738710 7.3590379 15.6273224 -H 5.8839448 7.8240643 0.2565564 -H 13.8183734 8.1698125 14.8733146 -H 7.0394425 7.0132897 1.0105641 -C 10.0081497 5.9056053 12.1257531 -C 10.8496662 9.2774969 3.7581257 -H 9.4193412 5.7133710 11.3533995 -H 11.4384746 9.4697312 4.5304793 -H 10.6335102 6.6220592 11.8506443 -H 10.2243057 8.5610430 4.0332345 -C 9.1478672 6.4321998 13.2638330 -C 11.7099487 8.7509024 2.6200458 -H 9.6647698 6.4130195 14.1080453 -H 11.1930460 8.7700827 1.7758335 -H 8.3529643 5.8527973 13.3757667 -H 12.5048515 9.3303049 2.5081121 -C 8.7042314 7.8575040 12.9680752 -C 12.1535844 7.3255982 2.9158036 -H 9.5038417 8.4322690 12.8657671 -H 11.3539741 6.7508332 3.0181117 -H 8.2075225 7.8723979 12.1119341 -H 12.6502934 7.3107043 3.7719447 -C 7.8214629 8.4223874 14.0667631 -C 13.0363529 6.7607148 1.8171157 -H 7.6021595 9.3553493 13.8622899 -H 13.2556564 5.8277528 2.0215889 -H 8.2967470 8.3785340 14.9226659 -H 12.5610689 6.8045682 0.9612129 -H 6.9957240 7.8977456 14.1243898 -H 13.8620919 7.2853566 1.7594890 -C 9.9170464 3.5080353 12.8576822 -C 10.9407695 11.6750669 3.0261966 -H 10.4929004 2.7690661 13.1774882 -H 10.3649155 12.4140361 2.7063906 -H 9.3701454 3.8099018 13.6257472 -H 11.4876705 11.3732003 2.2581316 -C 8.9844169 2.9573249 11.8004512 -C 11.8733989 12.2257773 4.0834276 -H 9.5077487 2.4800616 11.1088513 -H 11.3500672 12.7030406 4.7750275 -H 8.4988797 3.7008746 11.3628663 -H 12.3589362 11.4822276 4.5210125 -C 7.9863626 1.9984712 12.4448602 -C 12.8714532 13.1846309 3.4390186 -H 8.4795992 1.3379948 12.9929811 -H 12.3782166 13.8451074 2.8908977 -H 7.3904322 2.5089931 13.0484476 -H 13.4673836 12.6741091 2.8354312 -C 7.1441157 1.2635787 11.4222561 -C 13.7137002 13.9195235 4.4616227 -H 12.5896033 14.7763267 10.8562817 -H 8.2682125 0.4067754 5.0275971 -H 6.6657131 1.9129237 10.8656532 -H 14.1921027 13.2701784 5.0182256 -H 11.3627492 14.7530762 11.8835716 -H 9.4950667 0.4300260 4.0003072 -N 4.9621174 4.8875370 5.5174241 -N 15.8956985 10.2955651 10.3664547 -C 7.4461920 5.1831638 4.9629179 -C 13.4116238 9.9999384 10.9209609 -H 7.7980526 4.4848237 5.5700315 -H 13.0597633 10.6982785 10.3138472 -H 7.3825766 6.0292661 5.4728857 -H 13.4752392 9.1538361 10.4109930 -C 5.3205863 4.1031323 6.7652617 -C 15.5372296 11.0799698 9.1186171 -H 6.1425014 4.4939143 7.1551156 -H 14.7153144 10.6891879 8.7287632 -H 4.5936461 4.2189016 7.4272541 -H 16.2641697 10.9642006 8.4566247 -C 5.5471833 2.6222711 6.5581359 -C 15.3106326 12.5608311 9.3257429 -H 6.2077828 2.4852999 5.8335769 -H 14.6500330 12.6978022 10.0503019 -H 4.6983522 2.1909740 6.2868233 -H 16.1594636 12.9921282 9.5970554 -C 6.0577910 1.9826907 7.8434593 -C 14.8000248 13.2004114 8.0404194 -H 6.9391501 2.3707361 8.0733785 -H 13.9186658 12.8123661 7.8105003 -H 5.4318160 2.1894340 8.5820279 -H 15.4259999 12.9936682 7.3018508 -C 11.0588085 14.5392262 7.7087641 -C 9.7990073 0.6438759 8.1751147 -H 11.6887433 14.3312225 6.9874295 -H 9.1690725 0.8518796 8.8964493 -H 10.1839869 14.1497235 7.5010665 -H 10.6738290 1.0333786 8.3828123 -H 11.3915885 14.1647387 8.5510861 -H 9.4662274 1.0183635 7.3327926 -C 3.7022164 4.3387205 4.8561783 -C 17.1555994 10.8443817 11.0277005 -H 3.4349677 4.9618726 4.1348754 -H 17.4228482 10.2212295 11.7490033 -H 3.9279863 3.4738300 4.4306174 -H 16.9298296 11.7092722 11.4532614 -C 13.4979250 4.1217210 5.7660068 -C 7.3598909 11.0613812 10.1178719 -H 13.2647222 4.9687278 6.2223666 -H 7.5930937 10.2143743 9.6615122 -H 13.7172457 3.4471880 6.4566855 -H 7.1405702 11.7359142 9.4271932 -C 12.3181582 3.6424323 4.9319444 -C 8.5396577 11.5406699 10.9519344 -H 12.0010240 4.3858764 4.3603789 -H 8.8567919 10.7972258 11.5234999 -H 12.6168577 2.9086724 4.3382209 -H 8.2409581 12.2744298 11.5456579 -C 11.1696351 3.1506209 5.7917387 -C 9.6881807 12.0324812 10.0921401 -H 10.4423226 2.8349490 5.2158846 -H 10.4154933 12.3481531 10.6679942 -H 10.8455506 3.8844927 6.3547269 -H 10.0122653 11.2986095 9.5291519 -H 11.4789944 2.4148768 6.3604133 -H 9.3788215 12.7682254 9.5234654 -C 4.7422056 6.3247204 5.9588371 -C 16.1156103 8.8583817 9.9250417 -H 5.4589056 6.5656443 6.5977344 -H 15.3989102 8.6174578 9.2861444 -H 14.8790125 6.3703461 6.4479176 -H 5.9788033 8.8127561 9.4359611 -C 4.7174606 7.3703135 4.8550664 -C 16.1403552 7.8127887 11.0288124 -H 4.1561668 7.0530765 4.1037748 -H 16.7016490 8.1300257 11.7801040 -H 5.6347919 7.5218327 4.5148655 -H 15.2230239 7.6612695 11.3690133 -C 15.1453323 8.6746576 5.4130671 -C 5.7124835 6.5084445 10.4708117 -H 14.1814923 8.5523697 5.6035306 -H 6.6763235 6.6307324 10.2803481 -H 15.5987802 8.8863394 6.2671909 -H 5.2590357 6.2967627 9.6166879 -C 15.3173594 9.8367515 4.4597166 -C 5.5404564 5.3463507 11.4241621 -H 14.8926041 9.6226212 3.6031785 -H 5.9652118 5.5604810 12.2807003 -H 5.2765576 10.0037260 4.3176354 -H 15.5812583 5.1793761 11.5662434 -H 14.8995592 10.6368824 4.8410250 -H 5.9582566 4.5462197 11.0428537 -C 6.0618142 4.7800359 4.4751240 -C 14.7960017 10.4030663 11.4087548 -H 5.8211050 5.3510029 3.7030087 -H 15.0367109 9.8320992 12.1808701 -H 6.1009802 3.8444751 4.1536978 -H 14.7568356 11.3386271 11.7301809 -C 8.4029106 5.3669283 3.7930703 -C 12.4549053 9.8161739 12.0908085 -H 8.0834706 6.1239713 3.2408513 -H 12.7743452 9.0591309 12.6430275 -H 9.2930954 5.6125316 4.1497904 -H 11.5647205 9.5705705 11.7340884 -C 8.5582499 4.1598483 2.9070675 -C 12.2995660 11.0232539 12.9768113 -H 9.2762403 4.3201036 2.2596406 -H 11.5815756 10.8629985 13.6242382 -H 7.7185373 3.9948779 2.4295346 -H 13.1392786 11.1882242 13.4543442 -H 8.7811323 3.3787333 3.4553631 -H 12.0766836 11.8043689 12.4285157 - -Unit cell volume : 2456.4102122 A^3 -Unit cell density : 0.7339341 u/A^3 = 8.2243708 g/cm^3 diff --git a/cell2mol/test/INOVAL/dev_update/cell2mol.out b/cell2mol/test/INOVAL/dev_update/cell2mol.out deleted file mode 100644 index 0ebeacfbb..000000000 --- a/cell2mol/test/INOVAL/dev_update/cell2mol.out +++ /dev/null @@ -1,4678 +0,0 @@ -INITIATING cell object from input -MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -MOLECULE.SPLIT COMPLEX: metal_idx=[0] -MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -SPLIT COMPLEX: rest coord: [[4.8139984268383635, 1.1805652875553925, 3.333073124178108], [7.250636970581888, 1.62258466795451, 0.45999712960445105], [4.856882530390316, 4.427793920077216, 1.030069539186763], [3.7025349960199416, 1.3810959182656035, 0.13850742300244523], [3.879901531654197, 0.5498751049594834, -0.0380260058105337], [2.9430798919008274, 1.49644435785722, 0.4002737453740389]] -SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31] -SPLIT COMPLEX: splitting species with 6 atoms in block -labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6 -indices=None -SPLIT COMPLEX: received 4 blocks -PREPARING BLOCK: [3, 4, 5] -CREATING LIGAND: H2-O -PREPARING BLOCK: [2] -CREATING LIGAND: Cl -PREPARING BLOCK: [1] -CREATING LIGAND: Cl -PREPARING BLOCK: [0] -CREATING LIGAND: Cl -MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'Fe', 'Cl', 'Cl', 'Cl'] -MOLECULE.SPLIT COMPLEX: metal_idx=[0, 4] -MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 5, 6, 7] -SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] -SPLIT COMPLEX: rest coord: [[8.504324990048296, 4.944140596019123, 8.606997397056764], [10.081480136587599, 8.26170617879963, 9.518573200509785], [7.4116689220057035, 8.488626087721022, 6.989700859200231], [12.353490866017927, 10.238961567754465, 7.276881387627319], [10.776335719478624, 6.921395984973959, 6.365305584174299], [13.446146934060517, 6.694476076052566, 8.894177925483852]] -SPLIT COMPLEX: rest indices: [1, 2, 3, 5, 6, 7] -SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 1.02, 1.02, 1.02] -SPLIT COMPLEX: splitting species with 6 atoms in block -labels=['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] 6 -indices=None -SPLIT COMPLEX: received 6 blocks -PREPARING BLOCK: [5] -CREATING LIGAND: Cl -PREPARING BLOCK: [4] -CREATING LIGAND: Cl -PREPARING BLOCK: [3] -CREATING LIGAND: Cl -PREPARING BLOCK: [2] -CREATING LIGAND: Cl -PREPARING BLOCK: [1] -CREATING LIGAND: Cl -PREPARING BLOCK: [0] -CREATING LIGAND: Cl -MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -MOLECULE.SPLIT COMPLEX: metal_idx=[0] -MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -SPLIT COMPLEX: rest coord: [[16.043817429227857, 14.002536876218196, 12.550805660505976], [13.607178885484336, 13.560517495819077, 15.423881655079633], [16.00093332567591, 10.755308243696375, 14.853809245497322], [17.155280860046282, 13.802006245507986, 15.74537136168164], [16.977914324412026, 14.633227058814105, 15.921904790494619], [17.914735964165395, 13.686657805916369, 15.483605039310046]] -SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31] -SPLIT COMPLEX: splitting species with 6 atoms in block -labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6 -indices=None -SPLIT COMPLEX: received 4 blocks -PREPARING BLOCK: [3, 4, 5] -CREATING LIGAND: H2-O -PREPARING BLOCK: [2] -CREATING LIGAND: Cl -PREPARING BLOCK: [1] -CREATING LIGAND: Cl -PREPARING BLOCK: [0] -CREATING LIGAND: Cl -LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['O'] -LIGAND.SPLIT_LIGAND: conn_coord=[[3.7025349960199416, 1.3810959182656035, 0.13850742300244523]] -LIGAND.SPLIT_LIGAND: conn_radii=[0.66] -labels=['O'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[4.856882530390316, 4.427793920077216, 1.030069539186763]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[7.250636970581888, 1.62258466795451, 0.45999712960445105]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[4.8139984268383635, 1.1805652875553925, 3.333073124178108]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.Get_denticity: checking connectivity of ligand H2-O -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=O - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 3 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([3.702535 , 1.38109592, 0.13850742]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label O -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([4.85688253, 4.42779392, 1.03006954]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([7.25063697, 1.62258467, 0.45999713]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([4.81399843, 1.18056529, 3.33307312]) and tgt.coord=[5.179548367891298, 2.1869193111402834, 1.323444780339878] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[13.446146934060517, 6.694476076052566, 8.894177925483852]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[10.776335719478624, 6.921395984973959, 6.365305584174299]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[12.353490866017927, 10.238961567754465, 7.276881387627319]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[7.4116689220057035, 8.488626087721022, 6.989700859200231]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[10.081480136587599, 8.26170617879963, 9.518573200509785]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[8.504324990048296, 4.944140596019123, 8.606997397056764]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 4 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([13.44614693, 6.69447608, 8.89417793]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=2 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.77633572, 6.92139598, 6.36530558]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 4 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.77633572, 6.92139598, 6.36530558]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 2 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 4 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([12.35349087, 10.23896157, 7.27688139]) and tgt.coord=[11.94629110107465, 8.15853793603594, 8.032954017778282] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([7.41166892, 8.48862609, 6.98970086]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=2 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.08148014, 8.26170618, 9.5185732 ]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 4 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.08148014, 8.26170618, 9.5185732 ]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 2 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([8.50432499, 4.9441406 , 8.6069974 ]) and tgt.coord=[8.911524754991575, 7.024564227737649, 7.850924766905802] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['O'] -LIGAND.SPLIT_LIGAND: conn_coord=[[17.155280860046282, 13.802006245507986, 15.74537136168164]] -LIGAND.SPLIT_LIGAND: conn_radii=[0.66] -labels=['O'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[16.00093332567591, 10.755308243696375, 14.853809245497322]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[13.607178885484336, 13.560517495819077, 15.423881655079633]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[16.043817429227857, 14.002536876218196, 12.550805660505976]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -labels=['Cl'] 1 -indices=None -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.Get_denticity: checking connectivity of ligand H2-O -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=O - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 3 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([17.15528086, 13.80200625, 15.74537136]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label O -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([16.00093333, 10.75530824, 14.85380925]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([13.60717889, 13.5605175 , 15.42388166]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -LIGAND.Get_denticity: checking connectivity of ligand Cl -LIGAND.Get_denticity: initial connectivity is 1 -Entering COORD_CORR_NONHAPTIC: - mconnec=1 in atom idx=0, label=Cl - evaluating coordination with metal -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 ----------------------------------------------------- - -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([16.04381743, 14.00253688, 12.55080566]) and tgt.coord=[15.678267488174928, 12.996182852633305, 14.560434004344208] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - connectivity verified for atom 0 with label Cl -LIGAND.Get_denticity: final connectivity is 1 -SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/dev_update/Ref_Cell_INOVAL.cell -ENTERING cell2mol with debug=2 - -################## -Checking Missing H -################## -Not a Single Molecule has Missing H atoms (apparently) -CLASSIFY_FRAGMENTS. 39 Blocks sorted as (Molec, Frag, H): 1 22 16 - -############################################## -FRAG_RECONSTRUCT. 22 molecules submitted to SEQUENTIAL with Heavy -############################################## -FRAG_RECONSTRUCT. 0 molecules and 8 fragments out of SEQUENTIAL with Heavy -FRAG_RECONSTRUCT. 24 molecules submitted to sequential with All -FINISHED succesfully -FRAG_RECONSTRUCT. No remaining Molecules after Hydrogen reconstruction -MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Fe', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] -MOLECULE.SPLIT COMPLEX: metal_idx=[0, 1] -MOLECULE.SPLIT COMPLEX: rest_idx=[2, 3, 4, 5, 6, 7] -SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] -SPLIT COMPLEX: rest coord: [[8.504325, 4.9441406, 8.6069974], [12.3534909, 10.2389616, 7.2768814], [10.0814801, 8.2617062, 9.5185732], [10.7763357, 6.921396, 6.3653056], [7.4116689, 8.4886261, 6.9897009], [13.4461469, 6.6944761, 8.8941779]] -SPLIT COMPLEX: rest indices: [2, 3, 4, 5, 6, 7] -SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 1.02, 1.02, 1.02] -SPLIT COMPLEX: splitting species with 6 atoms in block -labels=['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] 6 -indices=None -SPLIT COMPLEX: received 6 blocks -PREPARING BLOCK: [5] -CREATING LIGAND: Cl -PREPARING BLOCK: [4] -CREATING LIGAND: Cl -PREPARING BLOCK: [3] -CREATING LIGAND: Cl -PREPARING BLOCK: [2] -CREATING LIGAND: Cl -PREPARING BLOCK: [1] -CREATING LIGAND: Cl -PREPARING BLOCK: [0] -CREATING LIGAND: Cl -MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -MOLECULE.SPLIT COMPLEX: metal_idx=[0] -MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -SPLIT COMPLEX: rest coord: [[4.8139984, 1.1805653, 3.3330731], [7.250637, 1.6225847, 0.4599971], [4.8568825, 4.4277939, 1.0300695], [3.702535, 1.3810959, 0.1385074], [2.9430799, 1.4964444, 0.4002737], [3.8799016, 0.5498752, -0.03802600000000034]] -SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31] -SPLIT COMPLEX: splitting species with 6 atoms in block -labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6 -indices=None -SPLIT COMPLEX: received 4 blocks -PREPARING BLOCK: [3, 4, 5] -CREATING LIGAND: H2-O -PREPARING BLOCK: [2] -CREATING LIGAND: Cl -PREPARING BLOCK: [1] -CREATING LIGAND: Cl -PREPARING BLOCK: [0] -CREATING LIGAND: Cl -MOLECULE.SPLIT COMPLEX: labels=['Fe', 'Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -MOLECULE.SPLIT COMPLEX: metal_idx=[0] -MOLECULE.SPLIT COMPLEX: rest_idx=[1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest labels: ['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] -SPLIT COMPLEX: rest coord: [[16.0438174, 14.0025369, 12.5508057], [13.6071789, 13.5605175, 15.4238817], [16.0009333, 10.7553082, 14.8538092], [17.1552809, 13.8020062, 15.7453714], [17.914736, 13.6866578, 15.483605], [16.977914300000002, 14.633227, 15.9219048]] -SPLIT COMPLEX: rest indices: [1, 2, 3, 4, 5, 6] -SPLIT COMPLEX: rest radii: [1.02, 1.02, 1.02, 0.66, 0.31, 0.31] -SPLIT COMPLEX: splitting species with 6 atoms in block -labels=['Cl', 'Cl', 'Cl', 'O', 'H', 'H'] 6 -indices=None -SPLIT COMPLEX: received 4 blocks -PREPARING BLOCK: [3, 4, 5] -CREATING LIGAND: H2-O -PREPARING BLOCK: [2] -CREATING LIGAND: Cl -PREPARING BLOCK: [1] -CREATING LIGAND: Cl -PREPARING BLOCK: [0] -CREATING LIGAND: Cl - -Cell Reconstruction Finished Normally. Total execution time: 5.41 seconds -Molecule 0 formula=Cl6-Fe2 -New ligand found with: formula Cl added in position 0 -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 1 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 2 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 3 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 4 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 5 is the same with 0 in typelist -New Metal Center found with: labels Fe and added in position 1 -COMPARE_METALS. Comparing: -Fe -Fe -Metal 1 is the same with 0 in typelist -Molecule 1 formula=H10-C4-O -New molecule found with: formula=H10-C4-O and added in position 2 -Molecule 2 formula=H2-O-Cl3-Fe -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -New ligand found with: formula H2-O added in position 3 -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 1 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 2 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 3 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_METALS. Comparing: -Fe -Fe -COMPARE_METALS. Different coordination sphere -O-Cl3 -Cl4-Fe -New Metal Center found with: labels Fe and added in position 4 -Molecule 3 formula=H10-C4-O -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -Molecule 3 is the same with 0 in typelist -Molecule 4 formula=H2-O-Cl3-Fe -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 0 is the same with 1 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 1 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 2 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -ligand 3 is the same with 0 in typelist -COMPARE_SPECIES. Comparing: -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_METALS. Comparing: -Fe -Fe -COMPARE_METALS. Different coordination sphere -O-Cl3 -Cl4-Fe -COMPARE_METALS. Comparing: -Fe -Fe -Metal 0 is the same with 1 in typelist -Molecule 5 formula=H36-C16-N -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -New molecule found with: formula=H36-C16-N and added in position 5 -Molecule 6 formula=H36-C16-N -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -Molecule 6 is the same with 1 in typelist -Molecule 7 formula=H36-C16-N -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -Molecule 7 is the same with 1 in typelist -Molecule 8 formula=H36-C16-N -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -COMPARE_SPECIES. FALSE, different natoms: -COMPARE_SPECIES. Comparing: -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - -Molecule 8 is the same with 1 in typelist -6 Species (Metal or Ligand or Molecules) to Characterize -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[13.4461469, 6.6944761, 8.8941779]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([13.4461469, 6.6944761, 8.8941779]) and tgt.coord=[11.9462911, 8.1585379, 8.032954] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[7.4116689, 8.4886261, 6.9897009]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[10.7763357, 6.921396, 6.3653056]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[10.0814801, 8.2617062, 9.5185732]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[12.3534909, 10.2389616, 7.2768814]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[8.504325, 4.9441406, 8.6069974]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['C', 'H', 'H', 'C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [True, False, False, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [0], including: - NEW SELECT FUNCTION: Corr_charge=0 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[0] - NEW SELECT FUNCTION: doing tgt_charge=0 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist -LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['O'] -LIGAND.SPLIT_LIGAND: conn_coord=[[3.702535, 1.3810959, 0.1385074]] -LIGAND.SPLIT_LIGAND: conn_radii=[0.66] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 3 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([3.702535 , 1.3810959, 0.1385074]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label O -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['O', 'H', 'H'] - Type = Local - Atoms added in positions = [0 0 0] - Atoms blocked (no atoms added) = [1 0 0] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] - NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [0], including: - NEW SELECT FUNCTION: Corr_charge=0 - NEW SELECT FUNCTION: Smiles=[H]O[H] - NEW SELECT FUNCTION: found corr_charges=[0] - NEW SELECT FUNCTION: doing tgt_charge=0 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[4.8568825, 4.4277939, 1.0300695]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[7.250637, 1.6225847, 0.4599971]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[4.8139984, 1.1805653, 3.3330731]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [2], including: - NEW SELECT FUNCTION: Corr_charge=1 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[1] - NEW SELECT FUNCTION: doing tgt_charge=1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist -BALANCE: iterlist [[-1], [2, 3], [0], [0], [2, 3], [1]] -BALANCE: unique_indices [0, 0, 0, 0, 0, 0, 1, 1, 2, 3, 0, 0, 0, 4, 2, 3, 0, 0, 0, 4, 5, 5, 5, 5] -BALANCE: tmpdistr [(-1, 2, 0, 0, 2, 1), (-1, 2, 0, 0, 3, 1), (-1, 3, 0, 0, 2, 1), (-1, 3, 0, 0, 3, 1)] -BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1] -BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -BALANCE: alldistr added: [-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1] -d=[-1, -1, -1, -1, -1, -1, 3, 3, 0, 0, -1, -1, -1, 3, 0, 0, -1, -1, -1, 3, 1, 1, 1, 1] - -FINAL Charge Distribution: [[-1, -1, -1, -1, -1, -1, 2, 2, 0, 0, -1, -1, -1, 2, 0, 0, -1, -1, -1, 2, 1, 1, 1, 1]] - -######################################### -Assigning Charges and Preparing Molecules -######################################### -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([7.4116689, 8.4886261, 6.9897009]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.7763357, 6.921396 , 6.3653056]) and tgt.coord=[11.9462911, 8.1585379, 8.032954] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.7763357, 6.921396 , 6.3653056]) and tgt.coord=[11.9462911, 8.1585379, 8.032954] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.0814801, 8.2617062, 9.5185732]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([10.0814801, 8.2617062, 9.5185732]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([12.3534909, 10.2389616, 7.2768814]) and tgt.coord=[11.9462911, 8.1585379, 8.032954] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([8.504325 , 4.9441406, 8.6069974]) and tgt.coord=[8.9115248, 7.0245642, 7.8509248] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 - Coordination Sphere Formula = Cl4-Fe - Possible Charges = [2, 3] ----------------------------------------------------- - [6, 7] 2 -Target charge 2 of Fe exists in [2, 3]. -Fe -Target charge 2 of Fe exists in [2, 3]. -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 - Atom Charge = 2 - Coordination Sphere Formula = Cl4-Fe - Possible Charges = [2, 3] ----------------------------------------------------- - [6, 7] 2 -Target charge 2 of Fe exists in [2, 3]. -Fe -Target charge 2 of Fe exists in [2, 3]. -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - [8, 14] 0 -Target charge 0 of H10-C4-O exists in [0]. -H10-C4-O - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['C', 'H', 'H', 'C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [True, False, False, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [0], including: - NEW SELECT FUNCTION: Corr_charge=0 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[0] - NEW SELECT FUNCTION: doing tgt_charge=0 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist -Target charge 0 of H10-C4-O exists in [0]. -BUILD BONDS: atom 0 C -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: bond 0 3 1.0 C C C -BUILD BONDS: bond 0 6 1.0 C O O -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: atom 3 C -BUILD BONDS: bond 0 3 1.0 C C C -BUILD BONDS: bond 3 4 1.0 C H H -BUILD BONDS: bond 3 5 1.0 C H H -BUILD BONDS: bond 3 14 1.0 C H H -BUILD BONDS: atom 4 H -BUILD BONDS: bond 3 4 1.0 C H H -BUILD BONDS: atom 5 H -BUILD BONDS: bond 3 5 1.0 C H H -BUILD BONDS: atom 6 O -BUILD BONDS: bond 0 6 1.0 C O O -BUILD BONDS: bond 6 7 1.0 O C C -BUILD BONDS: atom 7 C -BUILD BONDS: bond 6 7 1.0 O C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 3 14 1.0 C H H -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [9, 15] 0 -Target charge 0 of H2-O exists in [0]. -H2-O - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label O -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['O', 'H', 'H'] - Type = Local - Atoms added in positions = [0 0 0] - Atoms blocked (no atoms added) = [1 0 0] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] - NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [0], including: - NEW SELECT FUNCTION: Corr_charge=0 - NEW SELECT FUNCTION: Smiles=[H]O[H] - NEW SELECT FUNCTION: found corr_charges=[0] - NEW SELECT FUNCTION: doing tgt_charge=0 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist -Target charge 0 of H2-O exists in [0]. -BUILD BONDS: atom 0 O -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: bond 0 2 1.0 O H H -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 O H H -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([4.8568825, 4.4277939, 1.0300695]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([7.250637 , 1.6225847, 0.4599971]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([4.8139984, 1.1805653, 3.3330731]) and tgt.coord=[5.1795484, 2.1869193, 1.3234448] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 - Coordination Sphere Formula = O-Cl3 - Possible Charges = [2, 3] ----------------------------------------------------- - [13, 19] 2 -Target charge 2 of Fe exists in [2, 3]. -Fe -Target charge 2 of Fe exists in [2, 3]. -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 15 - Formula = H10-C4-O - Has Adjacency Matrix = YES - Total Charge = 0 - Smiles = [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] - Origin = cell.reconstruct ---------------------------------------------------- - [8, 14] 0 -Target charge 0 of H10-C4-O exists in [0]. -H10-C4-O - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['C', 'H', 'H', 'O', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [True, False, False, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [0], including: - NEW SELECT FUNCTION: Corr_charge=0 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])OC([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[0] - NEW SELECT FUNCTION: doing tgt_charge=0 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist -Target charge 0 of H10-C4-O exists in [0]. -BUILD BONDS: atom 0 C -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: bond 0 3 1.0 C O O -BUILD BONDS: bond 0 4 1.0 C C C -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: atom 3 O -BUILD BONDS: bond 0 3 1.0 C O O -BUILD BONDS: bond 3 7 1.0 O C C -BUILD BONDS: atom 4 C -BUILD BONDS: bond 0 4 1.0 C C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 14 1.0 C H H -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 3 7 1.0 O C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 4 14 1.0 C H H -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 3 - Formula = H2-O - Has Adjacency Matrix = YES - Total Charge = 0 - Smiles = [H]O[H] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [9, 15] 0 -Target charge 0 of H2-O exists in [0]. -H2-O -LIGAND.SPLIT_LIGAND: self.indices=[0, 1, 2] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['O'] -LIGAND.SPLIT_LIGAND: conn_coord=[[17.1552809, 13.8020062, 15.7453714]] -LIGAND.SPLIT_LIGAND: conn_radii=[0.66] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 3 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([17.1552809, 13.8020062, 15.7453714]) and tgt.coord=[15.6782675, 12.9961829, 14.560434] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label O -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['O', 'H', 'H'] - Type = Local - Atoms added in positions = [0 0 0] - Atoms blocked (no atoms added) = [1 0 0] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] -smiles='[H]O[H]' - POSCHARGE: charge 0 with smiles [H]O[H] - NEW SELECT FUNCTION: uncorr_total: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_total: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [0, 0, 0, 0, 0] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [0], including: - NEW SELECT FUNCTION: Corr_charge=0 - NEW SELECT FUNCTION: Smiles=[H]O[H] - NEW SELECT FUNCTION: found corr_charges=[0] - NEW SELECT FUNCTION: doing tgt_charge=0 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 0 in tmplist -Target charge 0 of H2-O exists in [0]. -BUILD BONDS: atom 0 O -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: bond 0 2 1.0 O H H -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 O H H -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[16.0009333, 10.7553082, 14.8538092]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([16.0009333, 10.7553082, 14.8538092]) and tgt.coord=[15.6782675, 12.9961829, 14.560434] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[13.6071789, 13.5605175, 15.4238817]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([13.6071789, 13.5605175, 15.4238817]) and tgt.coord=[15.6782675, 12.9961829, 14.560434] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol LIGAND Object -------------- - Version = 0.1 - Type = specie - Sub-Type = ligand - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Total Charge = -1 - Smiles = [Cl-] - Origin = split_complex - Number of Groups = 1 ---------------------------------------------------- - [0, 1, 2, 3, 4, 5, 10, 11, 12, 16, 17, 18] -1 -Target charge -1 of Cl exists in [-1]. -Cl -LIGAND.SPLIT_LIGAND: self.indices=[0] -LIGAND.SPLIT_LIGAND: conn_idx=[0] -LIGAND.SPLIT_LIGAND: conn_labels=['Cl'] -LIGAND.SPLIT_LIGAND: conn_coord=[[16.0438174, 14.0025369, 12.5508057]] -LIGAND.SPLIT_LIGAND: conn_radii=[1.02] -blocklist=[[0]] -LIGAND.SPLIT_LIGAND: block=[0] -ADD_ATOM: Metalist length 1 -ADD_ATOM: Ligand Atoms 1 -ADD_ATOM: site= 0 -ADD_ATOM: evaluating apos=array([16.0438174, 14.0025369, 12.5508057]) and tgt.coord=[15.6782675, 12.9961829, 14.560434] -ADD_ATOM: received tmpconnec[posadded]=1 -ADD_ATOM: Chosen Metal index None. H is added at site 0 - GET_PROTONATION_STATES: evaluating non-haptic group with index 0 and label Cl -protonation_states=[------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['Cl'] - Type = Local - Atoms added in positions = [0] - Atoms blocked (no atoms added) = [1] ---------------------------------------------------- -] - POSCHARGE will try charges [0, -1, 1, -2, 2] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] -smiles='[Cl-]' - POSCHARGE: charge 0 with smiles [Cl-] - NEW SELECT FUNCTION: uncorr_total: [-1, -1, -1, -1, -1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, True, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4] - NEW SELECT FUNCTION: tmplist: [1], including: - NEW SELECT FUNCTION: Corr_charge=-1 - NEW SELECT FUNCTION: Smiles=[Cl-] - NEW SELECT FUNCTION: found corr_charges=[-1] - NEW SELECT FUNCTION: doing tgt_charge=-1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for -1 in tmplist -Target charge -1 of Cl exists in [-1]. -BUILD BONDS: atom 0 Cl -------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 4 - Regular Adjacencies (connec) = 4 - Atom Charge = 2.0 - Coordination Sphere Formula = O-Cl3 - Possible Charges = [2, 3] ----------------------------------------------------- - [13, 19] 2 -Target charge 2 of Fe exists in [2, 3]. -Fe -Target charge 2 of Fe exists in [2, 3]. -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Origin = cell.reconstruct ---------------------------------------------------- - [20, 21, 22, 23] 1 -Target charge 1 of H36-C16-N exists in [1]. -H36-C16-N - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [2], including: - NEW SELECT FUNCTION: Corr_charge=1 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[1] - NEW SELECT FUNCTION: doing tgt_charge=1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist -Target charge 1 of H36-C16-N exists in [1]. -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: atom 14 H -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: atom 15 H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: atom 16 C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: atom 25 H -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: atom 26 H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: atom 27 C -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 28 H -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: atom 29 H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 35 C -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: atom 36 H -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 52 1.0 C H H -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 38 52 1.0 C H H -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Total Charge = 1 - Smiles = [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - Origin = cell.reconstruct ---------------------------------------------------- - [20, 21, 22, 23] 1 -Target charge 1 of H36-C16-N exists in [1]. -H36-C16-N - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [2], including: - NEW SELECT FUNCTION: Corr_charge=1 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[1] - NEW SELECT FUNCTION: doing tgt_charge=1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist -Target charge 1 of H36-C16-N exists in [1]. -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: bond 10 52 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: atom 13 H -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: atom 15 C -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: atom 16 H -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 25 C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: atom 26 H -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: atom 27 H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: atom 28 C -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: atom 29 H -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 C -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 35 H -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: atom 36 H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 10 52 1.0 C H H -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Total Charge = 1 - Smiles = [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - Origin = cell.reconstruct ---------------------------------------------------- - [20, 21, 22, 23] 1 -Target charge 1 of H36-C16-N exists in [1]. -H36-C16-N - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [2], including: - NEW SELECT FUNCTION: Corr_charge=1 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[1] - NEW SELECT FUNCTION: doing tgt_charge=1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist -Target charge 1 of H36-C16-N exists in [1]. -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: atom 14 H -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: atom 15 H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: atom 16 C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: atom 25 H -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: atom 26 H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: atom 27 C -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 28 H -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: atom 29 H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 35 C -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: atom 36 H -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 52 1.0 C H H -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 38 52 1.0 C H H -------------- Cell2mol MOLECULE Object -------------- - Version = 0.1 - Type = specie - Sub-Type = molecule - Number of Atoms = 53 - Formula = H36-C16-N - Has Adjacency Matrix = YES - Total Charge = 1 - Smiles = [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - Origin = cell.reconstruct ---------------------------------------------------- - [20, 21, 22, 23] 1 -Target charge 1 of H36-C16-N exists in [1]. -H36-C16-N - POSCHARGE: doing empty PROTONATION for this specie -CREATED EMPTY PROTONATION ------------- Cell2mol Protonation ---------------- - Status = True - Labels = ['N', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'C', 'H', 'H', 'H', 'H', 'H'] - Type = Empty - Atoms added in positions = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] - Atoms blocked (no atoms added) = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0] ---------------------------------------------------- - - POSCHARGE will try charges [0, -1, 1, -2, 2, -3, 3] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] -smiles='[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]' - POSCHARGE: charge 0 with smiles [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: uncorr_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_total: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_abs_atcharge: [1, 1, 1, 1, 1, 1, 1] - NEW SELECT FUNCTION: uncorr_zwitt: [False, False, False, False, False, False, False] - NEW SELECT FUNCTION: coincide: [False, False, True, False, False, False, False] - NEW SELECT FUNCTION: listofmintot: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: listofminabs: [0, 1, 2, 3, 4, 5, 6] - NEW SELECT FUNCTION: tmplist: [2], including: - NEW SELECT FUNCTION: Corr_charge=1 - NEW SELECT FUNCTION: Smiles=[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] - NEW SELECT FUNCTION: found corr_charges=[1] - NEW SELECT FUNCTION: doing tgt_charge=1 - NEW SELECT FUNCTION: charge_state added - NEW SELECT FUNCTION: Case 1, only one entry for 1 in tmplist -Target charge 1 of H36-C16-N exists in [1]. -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 49 1.0 C H H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: atom 13 H -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: atom 15 C -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: atom 16 H -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 25 C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: atom 26 H -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: atom 27 H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: atom 28 C -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: atom 29 H -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 C -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 35 H -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: atom 36 H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: bond 47 52 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 10 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 47 52 1.0 C H H -CELL.CREATE_BONDS: Creating Bonds for molecule Cl6-Fe2 -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -CELL.CREATE_BONDS: Creating Metal-Metal Bonds for molecule Cl6-Fe2 -CELL.CREATE_BONDS: Metals: [------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 0 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 - Atom Charge = 2.0 - Coordination Sphere Formula = Cl4-Fe - Possible Charges = [2, 3] ----------------------------------------------------- -, ------------- Cell2mol METAL Object -------------- - Version = 0.1 - Type = atom - Sub-Type = metal - Label = Fe - Atomic Number = 26 - Index in Molecule = 1 - Metal Adjacency (mconnec) = 5 - Regular Adjacencies (connec) = 5 - Atom Charge = 2.0 - Coordination Sphere Formula = Cl4-Fe - Possible Charges = [2, 3] ----------------------------------------------------- -] -CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O -BUILD BONDS: atom 0 C -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: bond 0 3 1.0 C C C -BUILD BONDS: bond 0 6 1.0 C O O -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: atom 3 C -BUILD BONDS: bond 0 3 1.0 C C C -BUILD BONDS: bond 3 4 1.0 C H H -BUILD BONDS: bond 3 5 1.0 C H H -BUILD BONDS: bond 3 14 1.0 C H H -BUILD BONDS: atom 4 H -BUILD BONDS: bond 3 4 1.0 C H H -BUILD BONDS: atom 5 H -BUILD BONDS: bond 3 5 1.0 C H H -BUILD BONDS: atom 6 O -BUILD BONDS: bond 0 6 1.0 C O O -BUILD BONDS: bond 6 7 1.0 O C C -BUILD BONDS: atom 7 C -BUILD BONDS: bond 6 7 1.0 O C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 3 14 1.0 C H H -CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe -BUILD BONDS: atom 0 O -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: bond 0 2 1.0 O H H -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 O H H -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -CELL.CREATE_BONDS: Creating Bonds for molecule H10-C4-O -BUILD BONDS: atom 0 C -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: bond 0 3 1.0 C O O -BUILD BONDS: bond 0 4 1.0 C C C -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 C H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 C H H -BUILD BONDS: atom 3 O -BUILD BONDS: bond 0 3 1.0 C O O -BUILD BONDS: bond 3 7 1.0 O C C -BUILD BONDS: atom 4 C -BUILD BONDS: bond 0 4 1.0 C C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 14 1.0 C H H -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 3 7 1.0 O C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 H -BUILD BONDS: bond 10 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 4 14 1.0 C H H -CELL.CREATE_BONDS: Creating Bonds for molecule H2-O-Cl3-Fe -BUILD BONDS: atom 0 O -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: bond 0 2 1.0 O H H -BUILD BONDS: atom 1 H -BUILD BONDS: bond 0 1 1.0 O H H -BUILD BONDS: atom 2 H -BUILD BONDS: bond 0 2 1.0 O H H -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -BUILD BONDS: atom 0 Cl -CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: atom 14 H -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: atom 15 H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: atom 16 C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: atom 25 H -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: atom 26 H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: atom 27 C -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 28 H -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: atom 29 H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 35 C -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: atom 36 H -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 52 1.0 C H H -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 38 52 1.0 C H H -CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: bond 10 52 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: atom 13 H -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: atom 15 C -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: atom 16 H -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 25 C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: atom 26 H -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: atom 27 H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: atom 28 C -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: atom 29 H -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 C -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 35 H -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: atom 36 H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 10 52 1.0 C H H -CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 0 4 1.0 N C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 H -BUILD BONDS: bond 10 12 1.0 C H H -BUILD BONDS: atom 13 C -BUILD BONDS: bond 0 13 1.0 N C C -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: atom 14 H -BUILD BONDS: bond 13 14 1.0 C H H -BUILD BONDS: atom 15 H -BUILD BONDS: bond 13 15 1.0 C H H -BUILD BONDS: atom 16 C -BUILD BONDS: bond 0 16 1.0 N C C -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 16 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 16 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 0 21 1.0 N C C -BUILD BONDS: bond 1 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 C -BUILD BONDS: bond 1 24 1.0 C C C -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: atom 25 H -BUILD BONDS: bond 24 25 1.0 C H H -BUILD BONDS: atom 26 H -BUILD BONDS: bond 24 26 1.0 C H H -BUILD BONDS: atom 27 C -BUILD BONDS: bond 24 27 1.0 C C C -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 28 H -BUILD BONDS: bond 27 28 1.0 C H H -BUILD BONDS: atom 29 H -BUILD BONDS: bond 27 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 27 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 10 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 H -BUILD BONDS: bond 31 34 1.0 C H H -BUILD BONDS: atom 35 C -BUILD BONDS: bond 18 35 1.0 C C C -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: atom 36 H -BUILD BONDS: bond 35 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 35 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 35 38 1.0 C C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 52 1.0 C H H -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 13 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 47 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 16 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 38 52 1.0 C H H -CELL.CREATE_BONDS: Creating Bonds for molecule H36-C16-N -BUILD BONDS: atom 0 N -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: atom 1 C -BUILD BONDS: bond 0 1 1.0 N C C -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: atom 2 H -BUILD BONDS: bond 1 2 1.0 C H H -BUILD BONDS: atom 3 H -BUILD BONDS: bond 1 3 1.0 C H H -BUILD BONDS: atom 4 C -BUILD BONDS: bond 1 4 1.0 C C C -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: atom 5 H -BUILD BONDS: bond 4 5 1.0 C H H -BUILD BONDS: atom 6 H -BUILD BONDS: bond 4 6 1.0 C H H -BUILD BONDS: atom 7 C -BUILD BONDS: bond 4 7 1.0 C C C -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: atom 8 H -BUILD BONDS: bond 7 8 1.0 C H H -BUILD BONDS: atom 9 H -BUILD BONDS: bond 7 9 1.0 C H H -BUILD BONDS: atom 10 C -BUILD BONDS: bond 7 10 1.0 C C C -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: bond 10 49 1.0 C H H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: atom 11 H -BUILD BONDS: bond 10 11 1.0 C H H -BUILD BONDS: atom 12 C -BUILD BONDS: bond 0 12 1.0 N C C -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: atom 13 H -BUILD BONDS: bond 12 13 1.0 C H H -BUILD BONDS: atom 14 H -BUILD BONDS: bond 12 14 1.0 C H H -BUILD BONDS: atom 15 C -BUILD BONDS: bond 12 15 1.0 C C C -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: atom 16 H -BUILD BONDS: bond 15 16 1.0 C H H -BUILD BONDS: atom 17 H -BUILD BONDS: bond 15 17 1.0 C H H -BUILD BONDS: atom 18 C -BUILD BONDS: bond 15 18 1.0 C C C -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: atom 19 H -BUILD BONDS: bond 18 19 1.0 C H H -BUILD BONDS: atom 20 H -BUILD BONDS: bond 18 20 1.0 C H H -BUILD BONDS: atom 21 C -BUILD BONDS: bond 18 21 1.0 C C C -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 22 H -BUILD BONDS: bond 21 22 1.0 C H H -BUILD BONDS: atom 23 H -BUILD BONDS: bond 21 23 1.0 C H H -BUILD BONDS: atom 24 H -BUILD BONDS: bond 21 24 1.0 C H H -BUILD BONDS: atom 25 C -BUILD BONDS: bond 0 25 1.0 N C C -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: atom 26 H -BUILD BONDS: bond 25 26 1.0 C H H -BUILD BONDS: atom 27 H -BUILD BONDS: bond 25 27 1.0 C H H -BUILD BONDS: atom 28 C -BUILD BONDS: bond 25 28 1.0 C C C -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: atom 29 H -BUILD BONDS: bond 28 29 1.0 C H H -BUILD BONDS: atom 30 H -BUILD BONDS: bond 28 30 1.0 C H H -BUILD BONDS: atom 31 C -BUILD BONDS: bond 28 31 1.0 C C C -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: atom 32 H -BUILD BONDS: bond 31 32 1.0 C H H -BUILD BONDS: atom 33 H -BUILD BONDS: bond 31 33 1.0 C H H -BUILD BONDS: atom 34 C -BUILD BONDS: bond 31 34 1.0 C C C -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 35 H -BUILD BONDS: bond 34 35 1.0 C H H -BUILD BONDS: atom 36 H -BUILD BONDS: bond 34 36 1.0 C H H -BUILD BONDS: atom 37 H -BUILD BONDS: bond 34 37 1.0 C H H -BUILD BONDS: atom 38 C -BUILD BONDS: bond 0 38 1.0 N C C -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: atom 39 H -BUILD BONDS: bond 38 39 1.0 C H H -BUILD BONDS: atom 40 H -BUILD BONDS: bond 38 40 1.0 C H H -BUILD BONDS: atom 41 C -BUILD BONDS: bond 38 41 1.0 C C C -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: atom 42 H -BUILD BONDS: bond 41 42 1.0 C H H -BUILD BONDS: atom 43 H -BUILD BONDS: bond 41 43 1.0 C H H -BUILD BONDS: atom 44 C -BUILD BONDS: bond 41 44 1.0 C C C -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: atom 45 H -BUILD BONDS: bond 44 45 1.0 C H H -BUILD BONDS: atom 46 H -BUILD BONDS: bond 44 46 1.0 C H H -BUILD BONDS: atom 47 C -BUILD BONDS: bond 44 47 1.0 C C C -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: bond 47 52 1.0 C H H -BUILD BONDS: atom 48 H -BUILD BONDS: bond 47 48 1.0 C H H -BUILD BONDS: atom 49 H -BUILD BONDS: bond 10 49 1.0 C H H -BUILD BONDS: atom 50 H -BUILD BONDS: bond 47 50 1.0 C H H -BUILD BONDS: atom 51 H -BUILD BONDS: bond 10 51 1.0 C H H -BUILD BONDS: atom 52 H -BUILD BONDS: bond 47 52 1.0 C H H - -Total execution time for Charge Assignment: 0.20 seconds -Charge Assignment successfully finished. - -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [13.4461469, 6.6944761, 8.8941779]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [7.4116689, 8.4886261, 6.9897009]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- - -['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [10.7763357, 6.921396, 6.3653056]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- - -['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [10.0814801, 8.2617062, 9.5185732]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [12.3534909, 10.2389616, 7.2768814]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[8.9115248, 7.0245642, 7.8509248], [8.504325, 4.9441406, 8.6069974]] -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -coord_nr=4 -symbols=['Fe', 'Cl', 'Cl', 'Cl', 'Cl'] -positions=[[8.9115248, 7.0245642, 7.8509248], [7.4116689, 8.4886261, 6.9897009], [10.7763357, 6.921396, 6.3653056], [10.0814801, 8.2617062, 9.5185732], [8.504325, 4.9441406, 8.6069974]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [13.4461469, 6.6944761, 8.8941779]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [7.4116689, 8.4886261, 6.9897009]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- - -['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [10.7763357, 6.921396, 6.3653056]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- - -['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [10.0814801, 8.2617062, 9.5185732]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [12.3534909, 10.2389616, 7.2768814]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[11.9462911, 8.1585379, 8.032954], [8.504325, 4.9441406, 8.6069974]] -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 2 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -coord_nr=4 -symbols=['Fe', 'Cl', 'Cl', 'Cl', 'Cl'] -positions=[[11.9462911, 8.1585379, 8.032954], [13.4461469, 6.6944761, 8.8941779], [10.7763357, 6.921396, 6.3653056], [10.0814801, 8.2617062, 9.5185732], [12.3534909, 10.2389616, 7.2768814]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = O - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'O'] [[5.1795484, 2.1869193, 1.3234448], [3.702535, 1.3810959, 0.1385074]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[5.1795484, 2.1869193, 1.3234448], [4.8568825, 4.4277939, 1.0300695]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[5.1795484, 2.1869193, 1.3234448], [7.250637, 1.6225847, 0.4599971]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[5.1795484, 2.1869193, 1.3234448], [4.8139984, 1.1805653, 3.3330731]] -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = O - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -coord_nr=4 -symbols=['Fe', 'O', 'Cl', 'Cl', 'Cl'] -positions=[[5.1795484, 2.1869193, 1.3234448], [3.702535, 1.3810959, 0.1385074], [4.8568825, 4.4277939, 1.0300695], [7.250637, 1.6225847, 0.4599971], [4.8139984, 1.1805653, 3.3330731]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = O - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'O'] [[15.6782675, 12.9961829, 14.560434], [17.1552809, 13.8020062, 15.7453714]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[15.6782675, 12.9961829, 14.560434], [16.0009333, 10.7553082, 14.8538092]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[15.6782675, 12.9961829, 14.560434], [13.6071789, 13.5605175, 15.4238817]] -------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- - -['Fe', 'Cl'] [[15.6782675, 12.9961829, 14.560434], [16.0438174, 14.0025369, 12.5508057]] -coord_group=[------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = O - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -, ------------- Cell2mol GROUP Object -------------- - Version = 0.1 - Type = specie - Sub-Type = group - Number of Atoms = 1 - Formula = Cl - Has Adjacency Matrix = YES - Origin = split_ligand - Number of Metals = 1 ---------------------------------------------------- -] -coord_nr=4 -symbols=['Fe', 'O', 'Cl', 'Cl', 'Cl'] -positions=[[15.6782675, 12.9961829, 14.560434], [17.1552809, 13.8020062, 15.7453714], [16.0009333, 10.7553082, 14.8538092], [13.6071789, 13.5605175, 15.4238817], [16.0438174, 14.0025369, 12.5508057]] -4 -[[1, 2], [1, 3], [1, 4], [1, 5]] - -Total execution time for Spin Assignment: 0.63 seconds -SAVING cell2mol CELL object to /Users/ycho/cell2mol/cell2mol/test/INOVAL/dev_update/Cell_INOVAL.cell diff --git a/cell2mol/test/INOVAL/dev_update/cif2cell.err b/cell2mol/test/INOVAL/dev_update/cif2cell.err deleted file mode 100644 index e69de29bb..000000000 diff --git a/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.4.pyc b/cell2mol/test/__pycache__/test_data.cpython-39-pytest-6.2.4.pyc deleted file mode 100644 index ff3eb0bd3c3e2bbf200df678794c03c77590139a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 42203 zcmeHQ2S5`^7fwP5p?44vL9n5SAc`nxg4nwvmRJBuSWud~5e32CP(&Ua zVAr#k*t_W2mBaqOc}XCl9o~=r=lzG~%k0kV%xhD2_q|DwzP=6%{?48Al~ldQXWb(Q zs(&0f5W~NNdjo+LI4GxRVir|Vg+43Boh=(~^B0hX`!nGrGL^_bCA?8kC ziFC!9Vjg_!iM7Oh_|}&gh_#1s=>8JD@lcPL?Z97GK%H-nwQPJo&c*kVosC!U?IDb|298u37Z6)S;@<#_Qd zv1U9wLnA>`<(LDr8OXMZ6EGdDNbBVlG zvuFdT?L&hG{)~iX8pH;NMm10hvM3>yFwzDD0tneI(XldpJW`g_hB_D%02bSf&1G{r zI&412h;78tW79@(R!t?kaN;a{P$ezEn53-ntOQm(Cd9c!-5{k!Qjr|UCuvYEeseO|V$C!S3s9$+ zC)SGRhOr^7Ddj`1cD!Z=dpvs_7$}#Oz=n?ow9gu>1C;PpDM?{7Mo?Z!i*_lroP&Hh zE!VN#N})xnJ6JD)4HW4oa3F1vz@u1VouzC*T|_-VVtl-Kt?}#xKA|g~Kc17I9j~3j zVJyV@VgseLfQJ!;MyYNFJB3Y;BUF+!NX!5!28k8P7D}%mrHM?TbQYFS<%!5uweAa~ zw4&~tq_kSyJcTy26yJQsw>H#bn5GRH(NSnbrR0g?ceo(Tf?{s5znqq9tM#L@PvV zL>t7ah_;B;5bY4{5vwCQAUYz}K&**a3$Zq09YiO@x`_14QN z*a)#Pq6cCVL{G$~h|Lha5WNwbBep;kAPNzE5L+VpBDO+ojo1dUEn+*w_J|!2J0f;M z?2On2u`6OX#O{ba5d9E)BKjltLhOy$2eB`r2(cexf5ZWZ0}%rd0}+D|2O$O{iV-D< zA&3-WC}J4mV8kJa;fN84k%&=<(TGD4X+#E5iZ~2025~sz2*g;#IK+{N@rVhCqYy_U zjzJuYI1X_<;snHrh?5W}BThj~M4XB^4KWFEI$|>748#<~nTWFxXCux*`~`6?;ylFp zhzk%?5f>t+Aud8(jJO0b9WeuODPkt#GQ{PGD-c&Au0mXmxCU`8;yT3jh#L?$B4#0O zLfnkF1#v6lHpK0SI}mpw?n2y+xCe1B;;)GN5VH|;5ceYDPzvjW|GDCRpuN%^RjSW;L{&U%nRysjy6+`l*SQSo32AjtBug=bB;FCsjzNs zx>t$1D|5~IN&@|+`P!IJw?mpE=OHy78{ z><^sg&7IhB4Qkejj&10~=!{e(?3>$@l&cft5(BH;u&79#1pDUllZ~AiS|3)Ut2JaA zP=r830*yZy1TnBCmg1#NoEUPliHs*-&#x}O6~(e!traJYM<(NQj%T!X5k7+U@Q~a%-gIlB5)Dmce;Y zczAGl6eH0|s6&JSe9Pqn3B`r(ARn@#kC6oHBse4AZiSVRl%kxc@={1BPI7l;n*$Iry3-br5<$v?fTxHX9qZ6+xs4+R;!9bJpG`t48}o!?$d(G~yX`by)iv~xw$C`$c| z<$gw*izHr@DuoXjyDMFr^q4|`NyMd`sVY2ZkR+TbHiuBRBbOcNu(r04sw3QGQfs-r zkn+vatnwmU;$wX|M% z(9mE*A$4G=^ySLcP9*ceR3D2z9=~T(H#$g!>mqInsP>LoDyz#=YUHFDY5&Y+Me&ck5LP&kjxYF_O4i` z3v~E?KEGM?fG4C{v=t1~T2_l>T73T0Bef^+8MCo{#Qb>$0%~m9H0zb?xFqw{#pJtH zC$e&=%fHVWw=)gM{xIl8uH|Qx(5g0zWxoYh6H+UBEWO6A51B)CI}LbjWI(PQe&SH@ zyBj(}DvP_`rURcNq;#{Vwj3LQTG^m`f0VO!T_M%w%!yOi>#&8?xZSf{+UA*(E7$Hl z@0U6RY^c?eMzK-VK`XCQH@h4=iEW;(p*OJWiz-5@X*%mchgG1JjQfZ5H+0n}S9(sU z+j!({upzVaw~eD6zX+)8DdCrXTZC~mgLIL zAANQXXi`V`$Zg}%o*})VuP}2njT7piR?L?^u61b=h}7mz=GJG{X3#IrO<9nzk3+6( zw(`rv!R^4nav!Y@qn!zxX<^}r)(}lqt>rz)5&WsIkD4Bc1guGfazI zx$MY`hz|$BhCEDqPv{HES^kjB6b=yOGj)oox;hv4olJz#&S326> ze;3GuHYa}Qw60|$h$_8mpwGKeXhXa1-d%OQ2DEwf?X8fP)IV4BsYIG;Oo0))J8mw10zEu{8x{gtbAo`6w* z4jHuDsNPcnr7fu!JLx7$=KOyBlh}T+;)oT|DiK)u3dk_RXkSuWo(?+1|+*pP0G@d)W}%kl0Wk7=uR+ zZ7xZ%I4__&zKE&v+!EV7xpVc{hwcxuDQb3TWL?TgNNw{TywWEgd$zfM_PO`bF!sp_ zg1&NPg5em`_ce)`Ecd_H&)@@G(1Poq**lnY)Fe;8%Ph3pUwbWb-Fp#?dUQtHq{Rz0 zh1Au>h7%_aMZ3Mn=co1C@kXE!!bbsR7nioB>npTdpBK}sv!u}GqDG;@fiiCEoU#tO1of|?Wq!0vfdDdf?Y1x2_#2$_p3{5Lv~4UQHJce^ z`0Qx|a-~h(Aws7m(B=VQ^-c>%!XP!%vE|Wf537>Qs)wp9?RmyQ_^8j;Ig@Xn2bFEJ zf01=R2>GNa=XaBb!YoyDTKc7{??BnRxpPfC+kGW%_8OKxpJxez*)%(=W@-$mtQ&h; z@2z}nv-Nm0?}>Y1C~()TZs`8xiGT`ed87M!I~&rbluU5#9E4Pmaj5@GBN*O96YK0w z?2G;L@X5FACf)UgR8^N#{Np=82tLVaURmR?f3n(4(rr*1CWYM2z4z~W39R&9oZrFF z82jh%xofp*fBqz(noh1>Cqf89u!$Wk2zJH(*`ZI)>a7RBhQf9wq}OV7T|n(~l-}uH z17&N}|AF>|MbOk)+c5K`tAJrG+kJC0`n@B3e(2Oau}woTI*T@kZeHvU#^m^Q+-yfj zSHemk?{1v@bEVl^&6kc53l210Eui=;_X&K7 z1Ie7>b0hyvPiV7AO5zK<5Kt`6TN7`PHsh$iX_w-l%_FT|yyu;O%&#e+Gmaa%(l69- z@UYOQ*;K#J4x9UqhR*Arqj`06l0C`ne5v#4cg5$*pt9>9H=a(~1@qR8OGA6>q#>VAGQ!7984n|j(PjH_ffrzKm~?QsmaQG~DKMB* zbHe-&*;GWR+4a8fU^=|fc}337smSLCy;V&z9bg>l5Yp|alle0N^*F7S)8S-nGb(p$ z&7c7=4h`8O9)A5P45>XI`dswgh<5w-;fati8k%Z1{P22DFG$!?p*^eHaIZ}P{MG(A6_8@)BQ#h{_ywH8W zX*d|z)wf#Vl*@rbN8V6usc~WOk zczk#0yi>L|oODwQSm}14)3xk|*jFy~KbF^K%Uc2UyD;f+N)PBOi=CtcgLRS5AzWvT zDvxV|__}SL)+Y`I#+5T9A-XlOuS~qUd+Nx$djwR!*XK=NZ2~^Krd)YmO^jpw_%3`~ zX(F_FL^R#wiUjyPn)8ySxn7s>sqZ>pocQLofQo#3NwR1z81?p<8CG#TXOemD=ENTM zS+L)8fAn%)kp$l(kD@^kako`Dv`o3-`Tb*}rjSJd>Y+pvt zeYW^A*vsUq+oy~V&>&Y{`q=Q-u&>YsC#9{Yd*=c{hnr;$ms#Q1*U@vqfV5X2+xW8w zhq;XdR{q#@WBz*|9Q(FpbrMfYe3eb5uVbjO88D>o5_P zqa6&!T3^`qp6v_?wf51G14d@S!X<6h@?GXVpf7H9(tjGi2IsP1+bdqrJ^-J0=FV8Q zY&Z;37iP>G-69z0GQ(X~kvY^K0*WqJW~%)V)?i=W8(UY+!8TtTZg*eV0{G1Bvm(G@ zA5ccQX55HR#<|Q>HuT_&NpE1`l09`%v)eGFu4X+?kGi#Lp3SCy>3jM`>*i4ZYpc{xfi2Mb>etSAJMk#+>6bKrluOq_g3$VE zk9eQ-;R6ig{xfqfzB~w{vMK+zuBS6vd>!7iID?_UXQsiOE?2fb5K!v`wolHbekLQ> z@As)uDJ)ncy;}Et>3e->v&+Jv)=RsfCD`@8T7RbxSYPUc-c^pQhc>mCz?)Onq9yp< zy``6#dqF@Qz3HuXHZ-dr%?{eQ3*Z%;Ezk20b)kUje!9b;EeHJI-%p0~i zV)O_tuz1!l6LrG)Fi45I@<-G^i5CBAs#nv+v!Km{H5>i9?}q^?_U7eTOIBDA3F%8- zTOR73E1)?3v+AwA1q;Bn=Z2;Xfw3Dh#Y=m53%;Hl`NvY|#Z8X;Pi``oPcmEh zy?CH38I#|(lAK*qjo?rs9(`OpmS<}6bj!S2N9 zFR@zvD4VKrKI8nGYB0t(7%K4cdW@sywy*tX*j|R(vM()%L2sXcnm(n9Ozi*ycS8FQIIg*l)VgyedopB+@QJ=vEoCO<1X0rGCgY})B=&?MgH8eh_gKeVshI@q1qaXIp zuX+RePm_gLrcZGP#hz~EFv?Jfv*0*OhfewJz~To@PFgz166Uh=wKcl?XjLa|KC$#L zo5F`))_G>b`NL|0vdvRv{J1BWdEPwSaq&xN%5?+haI0ltCRDynv;~R)=PT*eJlSskhSJ0+G-xKb@=cil7=4;wwwfZdo>pL~U zB5%3f@%EVqd_KK%qLuL)%sg9X=N6rFaOH2jH7VX!(D;LgIhH3D>?Cb2coOOB)&(?m zbuOE7x(X{b%Q0>8&SgI!nKSGrw$ZhLD`#pKG@jK;8}7l5UA!v0fa2@dHP|iv)b9eS z@tOG3HJw@M-JZ!}8W~R9O>G7#*$K9uPm!Q)VaEBhUVtTxcQ5#uD+beicsbW`Wz9!~m8jq5Kex8Z&!!Ge?~p#+ z>ZpLqokjoA)C^_o@oU_PX~`fMV~gE8j$8)Q%s!auJ9i_t*?hpb0*M4h?`Qk=xdrrv zHl4mSwW!$=+q8=|UB+Jvme5Y8OZls>S#ffx>RSw!8eNBZ zrCO%<8@eU(X*R%eRPxvjfyd}6#?X5mM zaT#`Fd9^JM97*PhQR7_uN5Z}RZr=;Z&TC*)_P^n{aBavN(&qK6y{j!-3HP5d5m7s8 z9D!M|v770~-I3U))1I!ahQ-3ru8}wBe21~Xu#kQH7uRFh=KgD^7Ohza!_O|u`Q}rl zV1{k?7Z^BB$2N1ihMc+@4?WxHHxn`U0?fQmKJK=yxAY}xvxZLnr(a%y#lPv&HO!y` zNazIb-m5RuaU4o&GQC~Yd1$J20sY~k03_6}^YlqA>*6>xFYaXi4PR_&T0AY0u@PGhP(0PHq%1;E*Bxz-4{ZrXcQ@aBTkCtEY=?Kg#(ylp?hteD#>`FDuolcTc|3sE7zoNe zxuD&l-k53c*jjtZZaC**Em^ugfEd`kXYad(qM4Y9cOSNG4P!zxi<%98-2mObiHBE@ zghvNSn=>XAI7_F3Y^Nlwj6BbUM@*SrrlyZPiq*br6@PNwRFG}jyVLrwUjSvT8NXcu zC(InP=l9EtETGLh?O_dj6;^MP2Y1+P&>h=!c-Ht$>M0oa9Uk>*YG?xboR~1T<;W}) z{HfnUd7W&)bX=SxXI;DoLO$K#g~hXERGIhHQ%R$?f?ygPKhl2hyvuMuRO80Pv|Lp7 zow<#kx^;nh<@z(bEK55gzS!J?ixFrhUM_FX4RiqxtQ)=U8f^?+aBu3oYO6MUB7B+# z_W2U;4!3)mCwU9R_j75aFwkfA|dOhriW>U{-zw;LstUr&WQNMTefW8vPn)c~K#xv69npk&3 z&2})FY+rh6Xyj~IgVi*W4E)>!`3z{FF(G#{)K>l2x|?@mJ_x9Z!LRa1Hn$^v<+aam zAs3s#2o@3T@L}6K=*2Im=v+KC4f)&?maMgX`9;uF>+q0!JD~piK8GxuWWOhE+IyL; z5w?U!QCHs|{o|4`xlw#PXXc?SG|iSn!|x_ehhet;_JDg!T7VhaY?+zzY%Ch}{ks}- zcQk|9ep@vw-sIODn9!R(h`F!}`CN5%)tk-%{2VH#>%sni)PrgRmhloZeNovbTN(G* z!GLVFUJhj+BsYb4lVX5oGLMRCX4)TQ`|OzhnIpBp4ByI(-*mr+nJ=bJJiPO3Js81s zhgb#Z06~!*s=YN{beym<=+Tb%DX(;Ls8w@=L+dRE>zlREJLh>lZ1csh+Q0o$7n-`b z>g>B@^3bO5#U>ZO-o&v_`aI^>M$19Aeto(;YG4HxpZxps342U%?9=JCVM6<5&Tt?6 zz9;v21DGPm^_l6s$Ll<4)ANLlMPGdof{`qU6OjS^!Zgb7b$VO8(|PKXcK2jM5MPAk ze80|hz~X0G*GQhU2=A8d$f_z01YiAD2b(R%FbFQ$dcvf@0oOyBPOqXSb-xCS-^)8Z ze@lSb$FHN);;>abqHNC?!GPI;U|_r2m>V`74t(zQeXx7NI9!`NnRhSR=PDTbp#rl3hs=Q?PUw&HhtGuk3rI?h=AazC|X>J?;f?=DF5J9d82aPKMW6|Bf}!8fbcLz zs{R(j6rDO{T8fwHG96)bEc$~6(K6$JV0hCUKueljI2rk6B;!vT#Q8nsPL#kLE!=D0IMCq1cgXQ4Kf2Cd|4`x6fH9i2#KO2 zf}{bG5z*m6kwH?(q4mgHm1+PozVaovNK5e|Tc(MxrA6B07+>Q80r+A?q*Ekbk)A5E zPP*t3Ak!su%N6XVdeBJqz+HYIC(A?iz*DtY6V-#Ja*-&ic2hfYmmkUNb8C$5xpFWh z99qi#ZbK!(Ljnj(0Wl2v?HPAmZ`>9mL_}7XqMksmh#_&(X2jn zODGjgiYos|%`x!tg%1-CFW!qha$B)dYzBma2P%6oI7owct_Jv*YJhhxH=fI+NHx;A z;GN4w?_A=gEBDUTOy{9@ZV$*uKU}&$q`)^-;hjs;;KhRHz};HmoeR$1;GL_9-nl%f zHstEWgZE0IcP{Y*RUzHN@Rjmr;m9%IR8jI0#6Y}M>JjQk_ix#~Ej@%=+ z7(H1k^yrqP2PmeM6oGebe5KL^zQRD09{A~~XbZf7TdB~bUkXhehF3@vhc>D_nxqDU z!CMzJXOy4;Y2ySfpw9sPs0BibNVMYKh%hG>Uq zk60bi0nrh$24YRbT8Om~>mWKI)qL_|pi=kA5_MOaP6}mUrXqv(Wy(N{;fp({$biQTE~Jx3 zOH0tHE(0DjpOi+sX|-8IT?Rbnuu9!$O4MCxG61_YCu6LdU1~AQphcx!b}Yp% zwdDFoZnWh3SL5a{+a=IrQGy;m(@2G$PNmY5PvnL4@M$svs7v?1p~n*Epw7kSAU<DGSvlM!Cm}Z6a=+I<^QF;2Z0ebx9^bCWwUpzNO zm*FEly>QLhyHt9PtI%_yQt7D*^z@-9DpDk01@|q5B3*{8e&xMPmnJhnZ;HqDwUq!Rp=ojK;_X>trU88tI*T06ngX^B1tJ9J%~uEOnU4}(4)_EP@$)P zDfH;$`a-TRecGZ@>9H?`9+?U~14^YQ4N55KSy8FoYR9XKS z{^|P9P-XpRSo-?!FVif)8>^|Zf)nE%hC~HJFijzbB8DLjMjV0|ju=q_Bk@dB35>=w zLrWlyXP6Qw#WTZHFb31Z5l0}#BE}((M2tsFKpcfQ8gUHbSj2IN;}ItyPDGr9I2myY zVj|*H#A%30h|>Yfx*IcQzKD}mG;hoV68l4IHKqp>y_I9F#!NCPjq5UFnyi4;M`-m` zuQ5ZcUs*R<0jt+tX{+ACm4B^r?MBsx%1X~b3I4yKTpEPyvh2o;@erq|*o~?D{s-;G zRDS80!WGKEj4rwUQ(h3pCFwMzbZeK|EiDW=q(QLOBv!!j2T> z(`?B|Nol0nk{*ThsXnFpZ`LI8`MsWstu4S2wp-OI=O1fk{s%I8exTNY; zKUaG3-+;#@e*+r6uhyhxJXy7228z>FdY-ks|Kl8CE${#3%n{bi^TM8IO_Ld*#Au;X zw++5qlCQ69=vt(-THTd4J`UBxc;<{Qv=zLFqm2nz1IRRBS0mb#99j|}@A^b0@<8N( z9uo4ZG%{Ec;0o_^oy&QjOWv)jzsGHa`w``lO^Nb21T+Y631|}F5zrz)wo%F>yZq#l z&7bnf7Cw38wQC*;oz5d$2<4HNhO)5I>uJbSsR- zb5O?OEgN-dmLe8Ue8uS|2F+bj2F+!L#vD=v&F$OX?v8D!ZVuI28QsRNZs@9rZku}X zxRtA(Q4STN3`1k>*>p=0hQ^FcZ)?<)pF*b4jJ~q(JSI^QeI+(Luwv{e$eg4MliK_?U#JL^dTa53TKubN4i%`3 zXVPn4H(3$SG%_tYw7^L(hnlYpJfhQDDFcscwORJ8>uM045JQ&0A<8#)zcNCoZLjE_ zzL}7@SQ*L_ZR?w_2;~V8kM>J_Vv$3WjzVp^)I}L@(<}S=(E}eWbErYez?c;_)AuL> zV>&yfP1&joO2$x@IPlIq*LTxxMFh*BW;Iq{NQ2DG%l=JHZ33sSBhBZIQ-qqdIyn0E z#=6`b>S%i8$Jp)QoKwXsLKzcsX`O$K&#gf^;F@FnFbpz3-P&DS5xlYLw;DMl%7P}n znL7NzOivME!D3nMe@;Rn@|B?wtv!rZDMBGwwlkYx%tC)<%z`v)f-+{I+wDt!7+f%3 zV;l2s1F*rQnI$WN3$7$x4ZtXX3}qC+pskDj6j1=(TrRwcBkuZ(lw#O!QQLt@Kn+TGQM{;i*1n zFEtfi%GpYn@?jAgN|*A$ZXUm*@ArA7@Ankf^pgtT?=M3&?xT~oz0yfL$h=^$!by8? zPH02)rgrPvvQ;j)&QhLh0*)!Xsna(s{srBhA0-T*#JvR?v9Ft?bbGEcrgkv;C%c|L z-RFrVWO{BKc}L-&oSq(5bwa(X5G=ANEn}xC^yWndbA7MZYDiqD&YZS=j2^%78DpLW zo&*!Acdfou;qe=@FYpe!=I)r&-0yt>WKNlXSLvF&YV?(*=tJwE^r6*$9ijB0l|4zU zjn1wkl+Lc&?T0I!UDF=-e}G=8Z+wuT48}3%vWP zDm^E^2=BWb^>rsgSa^0-?B?yzPmU>F9Dh0LKk=CauRL}$!N==>K@PP->5DkCeOk4% zW_YF7owKjdX>f$nX|TWlRHf74^N>;R(7SJ~(!1|<%yy-BU(ef-;WML6awub^8{T_i zt2YWayo*uH^{U5VpxCYSmm6Z6iT-kN>%OaFTP6Fnq4O7w3x-ByQYwE&2d}ZHh+=W| zQru*v7*J3b{CUcEWGR;UNS@h5o~bx`DJWK|_+czuRs0-T_xu#+6il*8mB;tt;HQ>X z+?Ma!i6r5Yh~TJUku28miM-*Cb1$0$`B7fuF5Ld|Rk0A1=meqH5jBXe6 z9Solx=UUF)bFd^*N=Jo(C$`GYVKCE_x7nB!JeBFN5$cyT%IgSrl-HOTQ#^ql1lpGi ztw?SWVBw-eO#Q`kMeP==rKr9#Q)On9Uln2hPp0S~Y2>hCQ?yLW7u?CiB_rU{@}6=? zW24oda)d>~^9{JjtsLdTP#TODrKT#npPbV2ngcr9sa@0)wxZ^QF@MrvXi&5?EI3RG z`=!~3F}T$l?86qP8QQqMZ!}z6o+XlNOK=I-xR=9VbQBXL4Gs;WDRtre37K$N=@&ID zzpbc2gG)X&DZj5kQ%rQ2`o?^JP8|~gn_a7~<)~99$=_Q+T%^kM+f=z{9V8Tc))j7T zSG2Po*DslYaQAwj{?C|Vhn0lNc|&F*+byWG+Cq{ouyUGk@Ou*+RjnvCdi((gx9 zghUD<6s3~ZNIrq%oKgY!5%b#*Yol-?b!vnvD0?mQ!$|sHHuS%iLZLcTO!C|1QLL74 zuAn?A6sx<~;Wsx`s=a-eO23)3GNe#MTu}<^E_V3M?UgEu|9LHCNTC?V;VKI&?dRRHNRJ65kDF;$0vv`?QV@45_S;0?}QJxe^ zW1>vSlvensIrpbhs3_Y-rcu!={zfwTQz=w{)}N5=V#7eir0^H{{Aui?Vp6DpK@=@V}?4q7+oLT$w5;%qS^^!mRIY2BkGr#2BWE4ofRsdFTFSQb5Lj z6z@f9{t2Y;1FYijD1{Pakg>SZs|1T+&WflK$DOAuZ{uxrJ zz;IZsi2C6_LkdMIuRuy&0JvxXDU@=yXg%@IPZ9S24{f2yTnhCcw_e5L_B;Gwc2p#I z`71qv|NGy|{=ZgQq58h_ube~NRAp;T5gg|rl#e{b{1m5*g!C9VDjU#LivSB39b)RQ zol_9N7t&)10a(*FrM{^!R*x}KB=!BfU1VkcOg(hF(SV)ZO!2t?1wJz{e{|5hu)Z8R!sN-ljh4_U0p2}{Ij2|6J&aa&$>en zRR3|{KnQ{!>_JHPpmnFL-&*DjD>o{Y+sgxRvxs%>g>Rl@q;9xp^d^KLW9T| zqdU%~{Appg_bYIpRQRpaWmViC|>h$Ux~JnT9xo4i5~I$oRA*FceSm{r!VOLM8tGGIb_0 zG(;-n4vq*3r-_6e_#mB;Zf@ zag2Ee;Hq$X6(7y+=@CTuR7%h6)q8(FOD*Xcp5N@%p523xG2re+3u7W2d!aoi9#q}8Q-$kmKf&tQ*bCxGR0S@CT6Q-k(d zgSCJXzA7atY{me}D{0Xzg_g6BFQ?@ywp%H*NVNy+#Iu1S-FOb9_2PLHORTk+4XBN% z14yir7pF0n9nU9p#qq~-;x*$mQ#g#7SXZp4los$XoX{xM&S0mo=>$S0NrS}nkYbQn zp=_b_GE$nz6iR1d300nmTvh8nPf9E5zD`OPshg+JhKAyoulUu3TJ+O2K_glUjc66q z2nV#ngFg-UI)yh)ob(5#12o5t|}B?1d;}J(9jzS!bI0i8RaV+9E#PNs|5GNu|LQF)Qj5q}`32`c7 zGU7DE6vXL>GZ1GY&O-bRaW>){#JPy`5K|H7Bc>rPKwOBp2r(To19358CgKvrrHIQA zmm{t~T#2{}aW&!^#I=a)5Z5DSA#On2h`0%HGvXG+t%%zYwN6dn`_=C=|+@8*kPAl2(InA0muwxt6tP>g2$br!sp-9*^vn44f2gWfP zroSN(;ac&w&EzMWI54y>%tlwL$<&|-fkp(Hyw?k4V4f_+OWhn8a?(x4lTY+lmfwnE zK3=312ek)AV{?vWv~mX{o8Y5b{XX0G4=Z9 z(>2$II}2misgUK|Sjiab1v=zC+8i2ak_?dgFznm3f8{Jb#aeL}D*m$jvkgg8-v02|; zB9Vb`XHk-~##?FU3Z+q)`W4IliZmBWyf9S?A2N0qx;E)C1ptGHV>v@rXy8Ce zC{t_

BpRIoy7AZ6Q@hxWlN{Qd=SAlciqeMNVCzgBo>fd{D=%a0?;TAbX#C_$Xr` z)gk@t*;*+^B(skFxz?6}MnYe6E0u4xJ+R1sD@tn`u)T^sWcfHnr5>US5CI_6A)gzfrn}4~z$IeDbjSp@# zY?6p8q=vM;8kD!+gk)x12oEq9X$q;`88_D6Rs+g5E_k;5(6l-v(>+=5bK?~bLTc{< zzpRS~t%Q{C+m81#`|6O)?qig}Z$J1-lV3#m2xv=7fcjS`wMFW7YY#}@)> zVz5u<&8^l#%KG4Sr|9)4p`@0&9acy_WK*^wwN44OA@i`zW9IZj4G2N;0d`Ga9|b=9 z=jx@z?15@~yzx3p&96c-kI&h?Y>hV1;q&R-M$tW0|fQ9>8bx z`gUP+=j02hF=TsiFcfuJ|nw1iX^cdb=>K1WDtXHRZ1CJeQ*PW$f2`kHlx zROi#jPhPFV7E%d2XE?UWGbUHA-hIwDbqLr{%SDZ2BC3N{UZ!qzJbD7#JX1qwK$mA# zgjCaX*1h&CKr0z{59qGzqD!uHA6K`@h?`(TCg*M%M%sTCP}!40bN^U?Z3ZVy$n5I* zFq@JNnRGMU1}x!Gr=C6UwnIy}$Z^h26x0$@k}d0B?tEPpbf?$tX1-x`*7YH)>_ctRWKX zyo1@4WMqvi>tBFuvnY#Kb{gEEQy`Zl!voj6j>!4Ol7eB0( zI{`#$bt`l86H6257iTBUi{HZ`S9&b}e1C9TFtCFUR))~^^@LQs*Ss2@K8_^Q$F<4O z{UcsxQ@1yJemP@wS3o`LDNTu+VL>t%Z__l^&~SygIu}f@UyV@`@x1>je3pi=C3WJ{Fg=z=x&aD?l=~{ zcWnaLke&9#S$=Jv2`Gn&0l|4*$Y;P&zxpFOJ}H9qcP!%?q_v(GRaaa`Oc2D?7tH`bV9} z&Zcg$`6Pc+lqf_Z`=?NCZ)(R}JufGZJlR$L-rIuGWAy zkG#HdJtZSqKxx0!>oA}S_Uvwld>=ho1#Kp59B1%2r8<~|y5-@_$7n+&wSL69Y$`@p zui4$@Q0=t#ADoizp$$z6@tA!!xCRJj8$apIC*bqr?#|PUl91Y@k(Y00-viUEHmUyE z1IIzgdv=KThSWl8FE&`dQtJ^I^{3#0I}PeR7Eqd!dNC8Oql6Bv*K@6B_)tIzJa6tC z7_1|tay6^{*6lb-$ng1=4fdYUSLS#djQDsI>fhN&?fI(iNbSNYr!591L$$9)&UkVC z3&{3X#@NKvP1wtZSO>=p@&+F~BC44r#q6Ab>hLVO%2RV}^ThU*WA3}$%ciKAgTm`l z2106!*Wl&eaoDp>{j$%#iv-^%CkXn=rE&VBjo;NIX0p`pPG7zEa6xmfUuLf$(ovJ# zeJ`@mZh!B&z-jjdFzQhmZITwwR~J&37wV56ABA>%htE&zyX}=gA%qVC$|g2#Q|7I`Sf`OKEWny_nXxtYmhcSCyst+$pU5E)H-Pym<#oZr|cawfj{` zX4L~#7WX)9Cw$O*^Q?(C&wTRQ)#-qhOS(IVC;!@*7b0PVQ_Y_qJb1 zn>~l7&*hneU^dLms+k%MD(lLg(rYsx+iW$~#B2O+a0M>v)%9H-JrYpCEv|K2Yhy*) zl#&6it(}kxG#upj+yLC0XndWWiG8qt9y;-w?bc0KNL6(_$v?Iogy5Z==9!g%{gc&t zf_B5&Fen`C)NAjK=fFy@g>T#I8)E<7}$$C%cV(MnUIw$x*+&G0B!>cFOH^>Wv3D zsa6}OH);Irxqy0?I{Dpz`pBngZ^yZhNjvM zJG9o_6B5?ro7^~i1#L(mzOpHQ!0*{qlOy3-W0Ju%m$iOKJvxYX`_A%O+ET%l><9Nw zAFe*}0tntHd!VlQNgP-5pJ~6_FboWA^Ma+8YpQ|D&W^Acaj&a7k&w8?h;gZ7py#!B zJ9jG92zv3Wf#x5^EI=FT-z*{e_FiD6v&+l@lLIdasMYFk=eBK!GmNUdSG|t(Ynn~H znasI#WiJq9@_yB_CjQu09@QBb8rKav@1)I*CS2D5R=V!%cqO|L_LbazNAp^5dM%*- z6eb-?=?;Bmp@VclkT&u;gj-*&%EOuRWd_58c5jNGsRf%9LaVdR-Sp&A*wgFwI*) z_QUY0d%B`*wcflo%x?p-eI7ac$-;|ZFB7Y7oix^8ja-@gq0#RlU!V(4NLx$yItT`fL?10hJJ0v-nZ^`z<}NMx^-IA34Q#HPW@aKTB`}Ear|q?w%J4D9dCJW zdfXm;{QO5XwwhVgfyr-IEp7)JaK;*+*|zR&^$E4Mk>UMEWWmHGZN<_Zrrn`0Zg$Xp z9JdO`vLNeAo=@HbpSNaDTe4&rIH~i~=8S3{gkzch4vX*{>MsFB=PxnVybp7*&+iN^ ztL9*vFZH*&EN>2c9_+o$-);|3Mmc3%i%Z6_%v~0>|Jj6BFmcJAyujloxYU)*hxxoI z$YJmO98oSo5Rr5?X^;@4)&ssHu`d?b4ehg@i*4LnR z#_RD%fKT6~xg#CB6cB{gS9|!or1$T^jr&c{x$t~Hcx7Y$O>Ou3Xz_J;Ph$0=fX__5 zTb(a$z9*p82&^BSP5neX*q?W)ktr;gBfVJjbn!b~XtVSDD9gp2(GqNWU2d@58>}z& zUau;L*Fu{bOu+R?tI-mCZ{N_#Ja}F}9l7qkIGYD;iYKjo^wtWk@6N?O&9D9i7JvED zm8uI?!i0fJ&H5xx!jU&*Vc4kQ8es9P-^Oc&@WDxmy6}fLIDr=bVzOt`g)^Yd_*LtD zyX^&s6m$LJj77`Lh=g<{FU=2hJ1C$yelzN=z5x@!)n}tphJf#eO!4CGu5Xt?oB3Z( zjQDFY^kTPTeiPkh^GRlN-**qI`LJNZB@?KVv@-*?QW%yY5j}1EyI%hG{Jwp_JLtjl1UOqHGu0Zn)O0DhvSR-qbk^ z+MILhwr$)lOG0g^?}S|k7Qf4;_E-h)f3qKaUz#Yi-KUwT&mg^o*wC=wHOM@%x_jr;h9(g01y5(}j_^;-mY{vB*vv(7Yf(^qn*}MI~`c92^T^iU5 z8lTnPI?-$09m404_q*p-y$1cqZT_XHlUzWtr&`*L)ED9?m|$+#@oihM_<<9X77sLs zvFu!JwQk-T)k&L=%w0_;@u8P>n%-#c(3+rZ(^MHh_7P^DGYz$0_#B#YTE{umatWBp zCZo>5=F|z&X7gQ*2CVE4F7J~^E${F*4+NC1?ZsO@0odj^Ztku`3MRjT)(!g{cL6>> z-Y_&>)ds88W%*s*t_~J?!}*q%_Z;B!@vY-64Oe02nL67yX`O{D|KP1k@v?x%@7>Qa zKR$0eX>;DAa3AN+psCBV*_6X&n5mhMZk=~F`yR=hW;4FEwiR4CT{FMQjFy^k4|epz zW!ZTYU*9f4&gm!r6i`i0$DO*C418A2*BE`XDhmGSUc+|t#(-CA8?k-bRS)3Px_)=_ z8^=&(ZtjMkWU=7mwMSYF+HFhi*zG|p6F<6)&36LRT*L|R8q33K zYfXGTy4o|agkhIj20OBV?6%qQ*6xpype-SWZ)ZFMOBm~t|KXq*O!NN5gZ9g7J|L__ z{4w{brN!H9YX8*s>BB6J2&jWI=)anppln@#k3Bvm83bc!wsYIzi(s1B`!juJug5l< z^-su`NWgnP*|W#lzYnzO@VTj3%@)|EO{DP>{%Wv{^lbiXTx-|UsA2zE1!Umzkehm+Mr4`VndJT zG_Sjv22Yx3*KW&eU3lU$^xD#Do9@|@%;O^yoce{sz5Py~^U3vBfmimsWsH_s zJj`k~`h6XAdpB3l?(q-ylQySK$geM*46>aRzdZaL7alQXcAlI*;s{pzre)lTHIqTM zX>U&HzI+ChwPJjC2plkT^sYZIE--^OZ?%It>}8m}O&r{Qqh2>`)9y)=SE(n#@7q1- z-BjNQ^f^9$c8d{NDEO0q4B~aP0@HDxZUn13M*&BW93_1OWAz=37s*IgnF zp$qO#ol|Yax{riU`!?GT zcuKlF!_V*#4(Pw1@`|w72W{R>A2)BS4ahd-lvdCCebG$nIqa?fnFaID!)er?9bBQW z#ImM*e4p`zw7DwAMPI!wc$2M*Pez5$ggIDE1Id6--H}iKhHB#uPK4U3A6;|(R`h!T zH9qLY+Y!xdNMCvB{YUTxH}GI#k#_I5yn$Z)e3I6MlT(n-T_MRDTbEt{O|=RQzOxPL zzw3R#+%5YZY17uzWRAfqbsGyy8_Se|`=X-DQ8jzv@A? z{!4g?nLeoO6D zhiyLlUGtCM>OxZ&R-Ad0Odi_wx!`u;%XRd9(x=hCH(m;|_3hpHK|>3$_~bvAj@xB~ zzE7*`x^eB6)Q9`vcRjdI8^REo(0h9QU7qJio9@T0%=+kp5Da92oUjb&7se63FVoxL zoz7$LwA&{df%w8C=lXW40~SBsvPSZR1$eh?LuOTJAo%Jx+FNZh1Shy?^KqkmJDd+? zI=qOO(CrFLelKow|05noAKwlR3qw}$h_c7K(?GoRD;HBF)H16;_40P?lkWJvm2&xTv zd41qC59or%O_M{mJpew}<=+}1+szinuKKR89wQ^*@qcB#h;`6xt^5b?$QzgQ;$c`I z9Uc-+`GMJq4rKce z92ycT4GCvtywC_J!N{ukGlL?AhKjMMKNT7=Ffh~~Lt-`knZRHPsX?aajW6HfRedX( zj-X}6{=pG+SfJEjGCVRgFg#ESIkXOWol*@z##g@G7HKHnV9V6;eY8lE9OL_2AOPQ} zz#HfYMx>+4rGqxc0LZin!E%*4s~$8~J#dj9$mwxaJ#beo=B9ekR4xle)y_qZT;xac z`kb3!q^=zF32Wx^NZUb@pdtQ*7yoDmqj0N0CPUsHvp77?WOfq!3(HvT3rn3nYZS}( z3rqRmy-}>*v=5XDB1M(|NX^mkM>3c=c-3AQgWHmoV%2{T#GJARL##B!iM_<93I9jJ&1$K?~=7YC^779K@>>#N(34PcF329;^+N@Kq^+=+vrEUP+54p|Kb(*CAg{%R_9p zvS`tX=g4Dli_w#%LXUPydVpeDNfE@;##Jg!5FHFO=|E(TinbvBx1|bAx~0&>VR!{J zacG0eqe-ea7~*q5a|ZEhkT#6h0Q&SWa!Mc30MQW92+e6De*X z_K_<39z^z@CAyUALA#%P;zq#+g9b~n|)7#9UH6IaU1AorR#*paK&v^U1QbtBBl+>O`HHRltQhy|4rqMRlUi>{F@xM2Wg9O(z91Fj0{~yE0{%Ry$-)xsak68(N_)KFJdODU$&s!odq=!!v4^ULP{|!Cn zI0khpHU{yTBPuj?E`=sOGg*Zu(gP}wrYhh|x)jlwCevGmp01_Pqsdqn(4$G$s8o6^ zfSzu}=pnNcr44m2m7Y~9^lYwFdMtq+-y-yA!5X1LdU}*Xj~3%mK#vwpW*C*HFDszO zPfpKJnES?oV`k==a>pT=PQ+-sz6U~s_3jrn@L5Ar0n5t5kYyOQA=mLQnrv=}ChUN_v)6Dm~Rp(4&Xrv(f_% zD1{z9rhWlEdbDfh(E~FJJG@J$Lo-`<8)wts~e}Aq7N(g0#xP^ddx;b10yY&5n~Wz5l0}#A;u$)L>z@U8gUF_0^(T2 zafss)Cm>EloP?N&I2myYViMw1z_RYf44Kd3WEIUDG6BT?&{_@Y!9;K6SgRqEOiJUt z%#bEC;G!P7=&aX}A=a;~o6LZV)?I0{-h!Ebt#a)~)rQJSPeTd*zoA?jgzK{G#)NSd zr>NMCvHboA?Z#Ms|5J|L7|ZW}&~A)ry#Fb3e^JzKjG5O3c4JI`{sDGVTg7gsmwCr% z%6N!psK~&C!SN4eU_#^gSB?x!m}7)1lz|Cda{gCT1}02?fecJ(&JU159TgeOEK>$% zOmp!p6&aW^=_+)tDnVz_yJl0B=O3o@B~rQ^J1}KF7SwG<^GeiRnf^mQzB|BJ`CGBE z(u{d8o~^>M88btLDq;aey;@O@&6pfg8ntdl6ALK8F`oPO@x3n4Jf|4V=FB?rToszl zVFwDOCpL#YD9WeVoRN~!NV7RT66sTYO7-8&N#x^uJr!GQ%p1df`vNr1>CG)hP z=ULKZ1SsJxRO+_EcT4j5l@(o!lrB6)736Qm}d1Ogl z9$8_RM;6fK)gjD?zCG8e?nC4Kst6!Y6)epjQ z0=ilV6^r_;_RuYH^_`t^_1%(@xib{2@5GlJuH!PfOUh+(nS-JaD3;0X+1mD&^&ssW zs+Dp*8@sx`lVUyFTFzGa_o2*#DG$Ji|P`-ms4mDS~)QC=Nsa$GQtM!s6T~>nV zgt$lvLZEzN_A1u|wdonz!zU9m7b+L;L|Xg2RV>~K7LW2xePotHla4}d$nC6LVbe4F z>5+Z!&2y-M%B3*NtfuZ#EQRUhkTz+vHYgbvuf#$;=Gi_QZYtKS4D_h6@_ZU(W?uAj zJGlYEybd>;ouF7;(sKW(m+R|tbEqTf;U8kQLO4zp&oJdGklZzXH9oZh=|C`!;r$TE z{CHz$ZN+kp6@S#oA?qq=(wnJ6?@e?RYbsbQi@i_D;)l1&#Sg7q4OS=?Kd`K)yWuK@ ze#%t}(yVdHRSI2i=KA7tg0X5_m^bTy4JOSbS+ShpQqpCAjQh_}#{Cc6ywFz>_utj= z{Hs_Jpua#Fpg&|!9^-qlUKBtWKp5&B%LJ{r# zIZEv=hGp9-!?FWS^LH!4vUleUYJ~CA&RtrxJP5(El=~|Gql)n14!ovVzl9fT3dPNz=weq;`r?(0X~QbZ)Dr-xJ>SMM?`4_T0wvE3MY^8&ru zK38isB0*E9Pgy_27~i;z(N6+SfQi(*(m<++@r~XSa0`QRx6Nwi`z{|cC(XUB48~nC z>e6D2nzd6#&1$|3Q%23o9wpYs@YdnV@K()s!<6BzX%G9|!#LE}$~aW5W}@ecIMhUg z0QJjzSvk}(Wx%L7{l5R;L=1v^-g-&GiXe!ZZKjOu4BjDHz9t%3%nJ+?9Igx#?B_RG87BBNc;p+5=Uc6e=X)8w zRTM?K>JCzY~L##6~LN0dAcMW9=iin`a zl^4v0QC~Dp7#fp7sr(Tg!o?!OimjxV;xk!yv@C2TFqm1=3Ve;rtDma9QaWH7dWYh=GGkJ~b)7uRv2wWJuAi`2Ltq z@e22~qiso#CC|I$PwQY`yQVbp=&{o8M^uUnZkGDU`-UnUX23@Go=jZ>3OCwhK+8qF4MxGWuI7 zRDjlBknLh_pkh+^Mm~QT`>2={Dqs-BihQHoiq-O?4!=SQmBZLiX&+x9h5uSHl_SRg znv7B^C@F<&RP!$&g&$xQKcf^1E&WGX#V;j=?`9Q0 zw-kPqRs5n-sAQ}7RiyBJt>Pz>LIvDmu_DC|3#Iinsh>;=UqgB&zFI6Pg-Q`_;e_PJ zr7B8zDdkE^;j7f~lN2sw3{!=N6{PQx{eiWEKkXGoz??Eh<}6{zn!f7cw=O;xtm6pQ2R zgmTYA%ujL3KuC`vf#78Vnrb0nxxzzCecL$&0em5yKnTE^zAE)qg|T{EBSli*zuSdZ z=7;H_+l?-e5pq&K6j3c02f5E9&>{P5o=B|JdGIh82}*ETRG{!u6r$yRbF| zh08DZZ?0nP@UJR}GOVafb}C>yWnTMl#y@q`{8}se*S&lvOZcU`=hs@%zy9PqSyAg> zdG!BUE5dCwDr!oYHUxk|f{^JFVn zn(UP$QpZi>XjhWv$@g#*>8S33CDJO~7D&Wb?$;yIQ0&4(>Lt6%$hd@Yk!Hc3FCs44 z#6_f8uqTU%uiRoqq^+`Xib%6yI~0)?Bo&*Sh%^*imtekpLlT*WViyq+Pre<8NJn*Z z4iQiO{8^--co2;z;9-ya1W9NXJb4mnK~nKBNW@p_%|Rc(QA)QY@@Y!Ig8+FRMtc!x zMxZ$X0RbTaZvrg#VpaS<({H&#-4iJB zg!b6x5chHydm0zeuTa{V(%fD&sDDRE%omod(GK>z9N@SV^r(_z6 zb2M5y*+5yQ4n`FjgZ3*jCSPi81f9Y$s8N`IScG_JsD$P~DeN)$J=Ow3NEh(;R}nnf uT$v`DE6ey^@=KeOZJL?RAa6T1pQEG3*XPRx=A-znxcL4psg!^gpZy=p>i}&4 diff --git a/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.4.pyc b/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.4.pyc deleted file mode 100644 index e0bb93fdf1b098b3e8034bab10807114c2ba1211..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4676 zcmbtY&2JmW72lct_lBRiGd*e)Di7Ax*bBE94i zGb<-jmzOx`p(i6~d#MAEx%m9}`}#z)yYzBGf__Yc)ns-qN|ow3bmb zSzcq+EUK|n(2_;)~epWfS0ybWy+~XalF(@V$hGpNf7#2;EPB`sbAj;#AYPx z4AFxROjpC{U4@@q2a#$`*5f4g)abK5>#|JinIURC;~}5dx_YQ*`mcfb$9mTwtd+6Q z%(TAVHOJl!c(+nJGc!H29_n2?vw^O)rr3f&7RtPe^q!gvo4{E)jrK+o25C@r6i=iw zIzhUn?64u)K`T;@h=Q1k9N*t)#F6hSQ+DD;s*GmRXbTQqLR0Dn>y-mdeQIHdBuSMm zqK$eIM#@gM(;R_A=EFcy4n>na(Zn(6?djr~yD}2;%uanPIWsiwmr5GR^b88W)2QE% zqlM0n^2BzV%#MEWpc7dEp|M%+GKYD*!YbV3VjjxGG>EEQvwpC0>)Of>Yu20BR`1+| z=j!d%TdUV=){T|5ckkX&*1I?F-MD+ZX1#Os#*bHiRI}c`dE?&QYZIQtK`@NTlYa!C zW*T^ieayQo)iU-FyqB^j@989s)Fj{LZ&s#<9DIr`z^C9f1H1-d`H+J@on9dWGF1M;vb;Rq1NV5kGkDwp*uuEUk+idK6}K(G$B9-v`e}J z=;C8zPV2g%7nU-&!9Xvj$DsCjR_ueVK7i$IXk8nA1>nh>9&z^eaQ+Xp7;-M-Y$iDa zlaByFtbxg68vR+k|3K)R_n!%USl%V#U7Fy{<)_g1koVL+yt%wiOn~bnF76PMgL!lL zKB18}7atJ%u)NE}yF9^LmmARckauMt-n!((1bOSiBPIv)*5#{&M&7!3ozREkoz6GE z2E2K5s_Q|7PjySc(aTD(ipp8}ks&XKN5bh*oa*v7IDR@$HKDU1o+wr-16KlYbIQyd+&dm^WgdU$;sn4ja46SA!+YtX#gZQ7?6aOBpffDfN z%?kOXGT{?LK81dUKAGLeCx-kLF+tvj=+UU-yeHSLA^$|^ocCV{J09`ZiA4{uYh5fkKXihIQ5VBV(82#vf=@iRgnig&2NNjbN+YcAjkC2Tw`@SqkJ z2*t(v?#y!jc_)(FahmH-*i*i|TxGj&zkIs0vs9JtPY24WTFwhE z3~`_gaOcKxVh+c&Ad7&3o)}7peo!pcK%7JE!qajf;h;=ukc(A`g%_X01CP@OQT@3* zMmXs2)-&dXxK1E~)(iDGKti9_pV4O=tVgkYZihqI?k~s8un5M^?T^~Pum|`gh~s*k z$jI%UMmFb%EkPMHJPRHP(xm0rlSG7W_m!ck^C7_I10XnY0$6psinlveTb#o9`6l`j zymJ=CdGQjKeH+V+&JOToyFYn`Io=CIyV2hCiQ z2t!pE#hJ2lzbp4k$0%=n+RDAs*`fR}5bB6u2RFmqI-;JmApRodLAAfW-H6jhTS9jU zAf!6(%dKQP4hiaS#>sjR`;-C~d>L#+*n=vs(1HW=yeUK?)Qk_?L@P-B=>1L{v;#Dp zco}Er41-IZ9CF*wP}K@eR7{~saK#HuDf25uo)}}sEWVC~MdY1_`r`P@`SF*t`Abgg zwegorQMc_KkAz<)5?P()X_*#WlcAq|+E3xam?l{TW)vQo0-{kyH;l8X>evk0_eojcZx{2RYEogvrNT-y7Qr|)dcgUsD9)ickKzJ~*HBzUaS6riAgaZDZR3g-%P20RpjG}BYTrX~ z1;q-A@1wxb-@E2c(waNqp9Q2KaWmEQ!II++|CEVUD5=gUXSmT3S2geFTjN5$*kQYZ z%;Y`MNF!Ak72%bg%JP|_sbG($EmfKA?N(=p_Bb+-n!%kJZ`}*^rIz1H!fn{E@K1r< zYIx&TMk^5aRgq5rC>4#}h}J%F9Gfg&{srwa&Kr40m(lWa7Q{=ik-(RG%+sBz3UlWx F?7ygL_*eh{ diff --git a/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.5.pyc b/cell2mol/test/__pycache__/test_pickle.cpython-39-pytest-6.2.5.pyc deleted file mode 100644 index aaa2c44107306939205445e5fc86972378cfe736..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4688 zcmbtY&2JmW72lctW*bPc{1H2dT&qrM%T6UXwhNn=#frO%(Q{Q__vZNx(ZbgD` z-_HEz&2QeDk2mxR1zUm7tDiWvlBFnr!*GM zt1+qu)tFV2o>nzSPrGWvlZW}HQ*{Wdf?lW=K-YZzW2IUQ%tonO_Kgk2H$P`R?puED zV`Z0BC%#r=`+2IF^w~Y7;`|eMDJvD0TD2ey7n)HB`pGczd>0E`5y&8RYmYs#5y%=t zbpHdxRd9GW;3wBW#7cv8IY~9vdaTDfEK$0;j~Y+7&u5j6>Z^(RD_uzTY`g0Xi8?VKDD5!OD!}JMR971 zV7(UkL25>uafZMyvu>a$gQClxE8-+r+q*sgKn6n2gV?BV1)(?pPE^}$2CZ1m-xbk@ z0Ag}};PwA1aUkP)6mGj-dlCk7?d{YNn=Oh52FL;HvJ66D)7)kjb9kARxx>XQl!-|Y z6{~8zvvl|7(hsY~yEm8bufp@z(v63!kE+Jhx2wjTrIkky?x)71)rWT;+^ZVz zuip9b(vPafd#iUIKDap+YU~W>IfeQU5cEWW5VFsBhs8?5b|JhmYw)g0Qj2v8e)eW0 zs?Q%0tvJ+5L#>Qj!W(&* zDA2xRC1zqh;hkKPd&=asc%nP$n@Mh+`Bbycdzzn%r@GTUWlNDM)SpOrkBPs7HiKG= zLp|zdkNNfh3AQZ48a?)uiAh3$4rrTn3()yz+Kke%ea9~(cAbHqk55AFsU+V6Uws7Y zUsF0J{BppPHyq;Z?Bo1zXffbi#L;BSXVm*qynj#VjQ5`ieO%rJ;$0Zy z&E*$hd%(MN0BR^>X_9`G(7z+07^ zm>_ReIK<>|-l}|q(8yaAZxQ-fyyMx%H-I;9lsXQ~@KUD$9G#>9tEiY1pK9`&KjBXf z=cy`xjs3^7)cf7D@~W^)#2^>F?_RpnoaZ8o-l5ZlqQIb&-;lQ{Yl364z@GlU); zTcO9OtO%{9o|!QJOa1v@+Bg3lSOW#%&l_cmNqH*66XIh?mH6G9_z zUHpvD$KvfPaFouh?C5iNgb5Q*4Lr$(0V3sMZD(pR`@A2>%`ndN=WLHJE>_sid#{~q zZ!c7&{nNg3cJVA~Z&c)5|CF>lXBV@=%L5!JecZ)SoS4Br4M;Pfqvu+xf*lkKRS*|Z zyS!KQBpjkKb#kR5vGB?Zc;K>)An!mt)bGO#=6kjyaEPqgZ-4L7XI_=Rp5 z2R~;!TQ6bRTaN<)IczOz$yjXG;(FA2>7EX5Tsf1aS(yHc916^gL>>iZW}*lp)uMLL zN{uXoOEt`=Q@t(ft(fw&)a*~ZG&h`CsgXq*JP8S`GdkYXzTV!Zl+Y9Dgj<7%!l2rs z7Byk21*rqo?%HNOjO#54b|OH?^pqp0x7Wm~| zAtI4Zxv(QNz1R&tY=>UULyw8qa7fl*9;Ign+z#?krA#9fCG-U@Zh_fjcD=}wWXzt$ zH?c5}yt7$-e)Q$i=*xxdC8PD`=*!hn*u~M8J}fhRwMzcU44gkt*?A^TA&FUXZ0&JS zd*b4L=x)h==6xEfC0tw% zx+GDV4%Z;&bIOxd%9D9)z@5OYbBQa zSL}2PaGkOs(=`$!F)3>_<6^f&neHc0U&f4E`~tKI)F3A?NryAVw}!~C2np9X@jI#o z4UiV;ls!|I-F{(4vA(SBryY zJ6llS!tP&1fm^MpAdzWtMnD_Sg~xQ2pO`7PAGkK#ItB@{nEfm46~nma>l?vQ^Okb=ZrR8jj&j$8Z-CYGV3 zGL>3`jgGjcvu?IE&Si@owkt?NJ`nXdNOQv?yuMReHd1sIY|gZ$rh03$+1{o-jvSOu z;g*aS?YY`Q(``onChS-E2SMgFykw_Z(-Tk9JRS5wEb2P}t$pG+GFbd0K+rB@y`34l ZhMt$xAYOru1isv1j%t<4%$_Z?{{U5{`ltW^